The list of publications below have directly benefitted from the resources that HECBioSim provides.


Publications supported by current HEC grant (EP/R029407/1)

Correction to “Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine” - Physical Chemistry Letters - 26/07/2022
Matthew T. Warren, Iain Galpin, Fabienne Bachtiger, Matthew I. Gibson, and Gabriele C. Sosso

Conserved Cdk inhibitors show unique structural responses to tyrosine phosphorylation - Biophysical Journal - 21/06/2022
Jacob B. Swadling, Tobias Warnecke, Kyle L. Morris, Alexis R.Barr

The C-terminal head domain of Burkholderia pseudomallei BpaC has a striking hydrophilic core with an extensive solvent network - Molecular Biology - 15/06/2022
Andreas R. Kiessling, Sarah A. Harris, Kathleen M. Weimer, Geoffrey Wells, Adrian Goldman

Higher Affinity Antibodies Bind With Lower Hydration and Flexibility in Large Scale Simulations - Frontiers in Immunology - 30/05/2022
Mabel T. Y. Wong, Sebastian Kelm, Xiaofeng Liu, Richard D. Taylor, Terry Baker2 and Jonathan W. Essex

Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine - Physical Chemistry Letters - 03/03/2022
Matthew T. Warren, Iain Galpin, Fabienne Bachtiger, Matthew I. Gibson, and Gabriele C. Sosso

Lipid bilayers as potential ice nucleating agents - Physical Chemistry Chemical Physics - 01/03/2022
Christopher M. Miles, Pin-Chia Hsu, Ann M. Dixon, Syma Khalid and Gabriele C. Sosso

Structural and temporal basis for agonism in the α4β2 nicotinic acetylcholine receptor - BioRxiv - 24/02/2022
A. Sofia F. Oliveira, Isabel Bermudez, Timothy Gallagher, Susan Wonnacott, Giovanni Ciccotti, Richard B. Sessions, Adrian J. Mulholland

Tuning the rate of aggregation of hIAPP into amyloid using small-molecule modulators of assembly - Nature Communications - 24/02/2022
Yong Xu, Roberto Maya-Martinez, Nicolas Guthertz, George R. Heath, Iain W. Manfield, Alexander L. Breeze, Frank Sobott, Richard Foster & Sheena E. Radford

Mg2+-dependent conformational equilibria in CorA and an integrated view on transport regulation - eLife - 07/02/2022
Nicolai Tidemand Johansen, Marta Bonaccorsi, Tone Bengtsen, Andreas Haahr Larsen, Frederik Grønbæk Tidemand, Martin Cramer Pedersen, Pie Huda, Jens Berndtsson, Tamim Darwish

Evaluating the use of absolute binding free energy in the fragment optimization process - ChemRxiv - 02/02/2022
Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Editorial: New Insights Into B Cell Subsets in Health and Disease - Frontiers in Immunology -  01/02/2022
Veerle Somers, Deborah K. Dunn-Walters, Mirjam van der Burg and Judith Fraussen

PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations - Chemical Theory and Computation - 12/01/2022
Wanling Song, Robin A. Corey, T. Bertie Ansell, C. Keith Cassidy, Michael R. Horrell, Anna L. Duncan, Phillip J. Stansfeld, and Mark S. P. Sansom

Influence of effective polarization on ion and water interactions within a biomimetic nanopore - BioRxiv - 10/12/2021
Linda X. Phan, Charlotte I. Lynch, Jason Crain, Mark S.P. Sansom, Stephen J. Tucker

Molecular basis for redox control by the human cystine/glutamate antiporter system xc - Nature Communications - 08/12/2021
Joanne L. Parker, Justin C. Deme, Dimitrios Kolokouris, Gabriel Kuteyi, Philip C. Biggin, Susan M. Lea & Simon Newstead

Rolling Circle RNA Synthesis Catalysed by RNA - BioRxiv - 30/11/2021
Emil Laust Kristoffersen, Matthew Burman, Agnes Noy, Philipp Holliger

Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations - Biophysical Reviews - 22/11/2021
Dhanushka Weerakoon, Kamen Petrov, Conrado Pedebos & Syma Khalid

Molecular mechanisms of action of stimulant novel psychoactive substances that target the high-affinity transporter for dopamine - Neuronal Signaling - 17/11/2021
Michelle A. Sahai, Jolanta Opacka-Juffry

Water Nanoconfined in a Hydrophobic Pore: Molecular Dynamics Simulations of Transmembrane Protein 175 and the Influence of Water Models - ACS Nano - 16/11/2021
Charlotte I. Lynch, Gianni Klesse, Shanlin Rao, Stephen J. Tucker, and Mark S. P. Sansom

Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing - Computational and Structural Technology - 12/11/2021
Punam Rattua, Flo Glencross, Sophie L. Mader, Chris-Kriton Skylaris, Stephen J. Matthews, Sarah L. Rouse, Syma Khalid

Plating human iPSC lines on micropatterned substrates reveals role for ITGB1 nsSNV in endoderm formation - Stem Cell Reports - 09/11/2021
Alice Vickers, Mukul Tewary, Anna Laddach, Martina Poletti, Vasiliki Salameti, Franca Fraternali, Davide Danovi, Fiona M. Watt

Structural Basis for Silicic Acid Uptake by Higher Plants - Molecular Biology - 15/10/2021
Bertvan den Berg, Conrado Pedebos, Jani R. Bolla, Carol V. Robinson, Arnaud Baslé, Syma Khalid

Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction - ACS Central Science - 28/09/2021
Antonella Ciancetta, Amandeep Kaur Gill, Tianyi Ding, Dmitry S. Karlov, George Chalhoub, Peter J. McCormick, and Irina G. Tikhonova

Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations - PLOS Computational Biology - 23/09/2021
Andreas Haahr Larsen, Lilya Tata, Laura H. John, Mark S. P. Sansom

Cryo-EM structure of PepT2 reveals structural basis for proton-coupled peptide and prodrug transport in mammals - Science Advances - 25/08/2021
Joanne L. Parker, Justin C. Deme, Zhiyi Wu, Gabriel Kuteyi, Jiandong Huo, Raymond J. Owens, Philip C. Biggin, Susan M. Lea, and Simon Newstead

Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC - Nature Communications - 24/08/2021
Jakob M. Silberberg, Robin A. Corey, Lisa Hielkema, Charlott Stock, Phillip J. Stansfeld, Cristina Paulino & Inga Hänelt

Identification and assessment of cardiolipin interactions with E. coli inner membrane proteins - Science Advances - 20/08/2021
Robin A. Corey, Wanling Song, Anna L. Duncan, T. Bertie Ansell, Mark S. P. Sansom, and Phillip J. Stansfeld

Pandemic, epidemic, endemic: B cell repertoire analysis reveals unique anti-viral responses to SARS-CoV-2, Ebola and Respiratory Syncytial Virus - BioRxiv - 19/08/2021
Alexander Stewart, Emma Sinclair, Joseph Ng, Joselli Silvia O’Hare, Audrey Page, Ilaria Serangeli, Christian Margreitter, Nora Kasar, Katherine Longman, Cecile Frampas, Catia Costa, Holly Lewis, Bryan Wu, David Kipling, Peter Openshaw, Christopher Chu, J Kenneth Baillie, Janet T Scott, Malcolm G Semple, Melanie Bailey, Franca Fraternali, Deborah Dunn-Walters

Tumor-Infiltrating B Lymphocyte Profiling Identifies IgG-Biased, Clonally Expanded Prognostic Phenotypes in Triple-Negative Breast Cancer - Cancer Research - 15/08/2021
Robert J. Harris, Anthony Cheung, Joseph C.F. Ng, Roman Laddach, Alicia M. Chenoweth, Silvia Crescioli, Matthew Fittall, Diana Dominguez-Rodriguez, James Roberts, Dina Levi, Fangfang Liu, Elena Alberts, Jelmar Quist, Aida Santaolalla, Sarah E. Pinder, Cheryl Gillett, Niklas Hammar, Sheeba Irshad, Mieke Van Hemelrijck, Deborah K. Dunn-Walters, Franca Fraternali, James F. Spicer, Katie E. Lacy, Sophia Tsoka, Anita Grigoriadis, Andrew N.J. Tutt, Sophia N. Karagiannis

Virus-inspired designs of antimicrobial nanocapsules - Faraday Discussions - 13/08/2021
Carlos H. B. Cruz, Irene Marzuoli and Franca Fraternali

Integration host factor bends and bridges DNA in a multiplicity of binding modes with varying specificity - Nucleic Acids Research - 05/08/2021
Samuel B Yoshua, George D Watson, Jamieson A L Howard, Victor Velasco-Berrelleza, Mark C Leake, Agnes Noy

Exploring Post-activation Conformational Changes in Pigeon Cryptochrome 4 - Physical Chemistry B - 30/07/2021
Fabian Schuhmann, Daniel R. Kattnig, and Ilia A. Solov’yov

Elucidating the Role of Topological Constraint on the Structure of Overstretched DNA Using Fluorescence Polarization Microscopy - Physical Chemistry B - 26/07/2021
Adam S. Backer*, Graeme A. King, Andreas S. Biebricher, Jack W. Shepherd, Agnes Noy, Mark C. Leake, Iddo Heller, Gijs J. L. Wuite, and Erwin J. G. Peterman

Modulation of adenosine A2a receptor oligomerization by receptor activation and PIP2 interactions - Structure - 15/07/2021
Wanling Song, Anna L. Duncan, Mark S. P. Sansom

PyLipID: A Python package for analysis of protein-lipid interactions from MD simulations - BioRxiv - 14/07/2021
Wanling Song, Robin A. Corey, T. Bertie Ansell, C. Keith Cassidy, Michael R. Horrell, Anna L. Duncan, Phillip J. Stansfeld, Mark S.P. Sansom

A signal capture and proofreading mechanism for the KDEL-receptor explains selectivity and dynamic range in ER retrieval - eLife - 17/06/2021
Andreas Gerondopoulos, Philipp Bräuer, Tomoaki Sobajima, Zhiyi Wu, Joanne L Parker, Philip C Biggin, Francis A Barr, Simon Newstead

Relative Affinities of Protein-Cholesterol Interactions from Equilibrium Molecular Dynamics Simulations - BioRxiv - 03/06/2021
T. Bertie Ansell, Luke Curran, Michael R. Horrell, Tanadet Pipatpolkai, Suzanne C. Letham, Wanling Song, Christian Siebold, Phillip J. Stansfeld, Mark. S. P. Sansom, Robin. A. Corey

Binding of Ca2+-independent C2 domains to lipid membranes: A multi-scale molecular dynamics study - Structure - 02/06/2021
Andreas Haahr Larsen, Mark S. P. Sansom

The hitchhiker's guide to the periplasm: Unexpected molecular interactions of polymyxin B1 in E. coli - Structure - 06/05/2021
Conrado Pedebos, Iain Peter Shand Smith, Alister Boags, Syma Khalid

Pathogenic missense protein variants affect different functional pathways and proteomic features than healthy population variants - PLOS Biology - 28/04/2021
Anna Laddach, Joseph Chi Fung Ng, Franca Fraternali

Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins: A Practical Guide - Methods in Molecular Biology - 21/04/2021
William G. Glass, Jonathan W. Essex, Franca Fraternali, James Gebbie-Rayet, Irene Marzuoli, Marley L. Samways, Philip C. Biggin & Syma Khalid

Nanocapsule designs for antimicrobial resistance - Nanoscale - 05/04/2021
Irene Marzuoli, Carlos H. B. Cruz, Christian D. Lorenz and Franca Fraternali

Structural basis of antifolate recognition and transport by PCFT - Nature - 26/03/2021
Joanne L. Parker, Justin C. Deme, Gabriel Kuteyi, Zhiyi Wu, Jiandong Huo, I. David Goldman, Raymond J. Owens, Philip C. Biggin, Susan M. Lea & Simon Newstead

A baton-relay and proofreading mechanism for selective ER retrieval signal capture by the KDEL receptor - BioRxiv - 23/03/2021
Andreas Gerondopoulos, Philipp Bräuer, Tomoaki Sobajima, Zhiyi Wu, Joanne L. Parker, Philip C. Biggin, Francis A. Barr, ProfileSimon Newstead

Large Scale Membrane Movement Induced by a Cation Switch - ChemRxiv - 22/03/2021
Laura. H. John, Gail. M. Preston, Mark S. P. Sansom, Luke Clifton 

Identification and assessment of cardiolipin interactions with E. coli inner membrane proteins - BioRxiv - 19/03/2021
Robin A. Corey, Wanling Song, Anna L. Duncan, T. Bertie Ansell, Mark S.P. Sansom, Phillip J. Stansfeld

Short loop functional commonality identified in leukaemia proteome highlights crucial protein sub-networks - NAR Genomics and Bioinformatics - 01/03/2021
Sun Sook Chung, Joseph C F Ng, Anna Laddach, N Shaun B Thomas, Franca Fraternali

The atomistic details of the ice recrystallisation inhibition activity of PVA - Nature Communications - 26/02/2021
Fabienne Bachtiger, Thomas R. Congdon, Christopher Stubbs, Matthew I. Gibson & Gabriele C. Sosso

Membrane-binding mechanism of the EEA1 FYVE domain revealed by multi-scale molecular dynamics simulations - BioRxiv - 18/02/2021
Andreas Haahr Larsen, Lilya Tata, Laura John, Mark S.P. Sansom

Base-pair resolution analysis of the effect of supercoiling on DNA flexibility and major groove recognition by triplex-forming oligonucleotides - Nature Communications - 16/02/2021
Alice L. B. Pyne, Agnes Noy, Kavit H. S. Main, Victor Velasco-Berrelleza, Michael M. Piperakis, Lesley A. Mitchenall, Fiorella M. Cugliandolo, Joseph G. Beton, Clare E. M. Stevenson, Bart W. Hoogenboom, Andrew D. Bates, Anthony Maxwell & Sarah A. Harris

How symmetry-breaking can amplify the magnetosensitivity of dipolarly coupled n-radical systems - Chemical Physics - 01/03/2021
Robert H. Keens, Chris Sampson, and Daniel R. Kattnig

State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane - PLOS Computational Biology - 11/02/2021
Marc A. Dämgen, Philip C. Biggin

Evaluating the Performance of Water Models with Host–Guest Force Fields in Binding Enthalpy Calculations for Cucurbit[7]uril–Guest Systems - Physical Chemistry B - 04/02/2021
Süleyman Selim Çınaroğlu and Philip C. Biggin

Fitness landscape of a dynamic RNA structure - PLOS Genetics - 01/02/2021
Valerie W. C. Soo, Jacob B. Swadling, Andre J. Faure, Tobias Warnecke

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein - Angewandte - 19/01/2021
Deborah K. Shoemark, Charlotte K. Colenso, Christine Toelzer, Kapil Gupta, Richard B. Sessions, Andrew D. Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian J. Mulholland

Molecular determinants of binding of non-oxime bispyridinium nerve agent antidote compounds to the adult muscle nAChR - Toxicology Letters - 19/01/2021
Max Epstein, Karan Balia, Thomas J.Piggot, A. ChristopherGreen, Christopher M. Timperley, Mike Bird, John E.H. Tattersall, Isabel Bermudez, Philip C.Biggin

CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides - Chemical Information and Modelling - 14/01/2021
Ya Gao, Jumin Lee, Iain Peter Shand Smith, Hwayoung Lee, Seonghoon Kim, Yifei Qi, Jeffery B. Klauda, Göran Widmalm, Syma Khalid, and Wonpil Im

Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions - Physical Chemistry B - 13/01/2021
Shanlin Rao, Gianni Klesse, Charlotte I. Lynch, Stephen J. Tucker, and Mark S. P. Sansom

Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions - Nanoscale - 06/01/2021
Punam Rattu, Bastien Belzunces, Taylor Haynes, Chris-Kriton Skylaris and Syma Khalid

Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification - Chemical Theory and Computation - 04/01/2021
Patrick W. Simcock, Maike Bublitz, Flaviu Cipcigan, Maxim G. Ryadnov, Jason Crain, Phillip J. Stansfeld, and Mark S. P. Sansom

COVID19 - Computational Chemists Meet the Moment - Chemical Information and Modelling - 28/12/2020
Adrian J. Mulholland and Rommie E. Amaro

Modulation of A2aR Oligomerisation by Conformational State and PIP2 Interactions Revealed by MD Simulations and Markov Models - BioRxiv - 23/12/2020
Wanling Song, Anna L. Duncan, Mark S.P. Sansom

Alternative Architecture of the E. Coli Chemosensory Array - Research Square - 21/12/2020
Alister Burt, C Cassidy, Phillip Stansfeld, Irina Gutsche

A New Crystal Form of the SARS-CoV-2 Receptor Binding Domain: CR3022 Complex—An Ideal Target for In-Crystal Fragment Screening of the ACE2 Binding Site Surface - Frontiers in Pharmacology - 14/12/2020
Charlie Nichols, Joseph Ng, Annika Keshu, Franca Fraternali and Gian F. De Nicola

Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion - Nature Communications - 10/12/2020
Kamolrat Somboon, Anne Doble, David Bulmer, Arnaud Baslé, Syma Khalid & Bert van den Berg

Histone variants in archaea and the evolution of combinatorial chromatin complexity - PNAS - 07/12/2020
Kathryn M. Stevens, Jacob B. Swadling, Antoine Hocher, Corinna Bang, Simonetta Gribaldo, Ruth A. Schmitz, Tobias Warnecke

Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands - Chemical Science - 26/11/2020
Michael P. O'Hagan, Susanta Haldar, Juan C. Morales, Adrian J. Mulholland and M. Carmen Galan

Dynamics of an LPS translocon induced by substrate and an antimicrobial peptide - Nature Chemical Biology - 16/11/2020
Francesco Fiorentino, Joshua B. Sauer, Xingyu Qiu, Robin A. Corey, C. Keith Cassidy, Benjamin Mynors-Wallis, Shahid Mehmood, Jani R. Bolla, Phillip J. Stansfeld & Carol V. Robinson

The MscS-like channel YnaI has a gating mechanism based on flexible pore helices - PNAS - 04/11/2020
Vanessa Judith Flegler, Akiko Rasmussen, Shanlin Rao, Na Wu, Renato Zenobi, Mark S. P. Sansom, Rainer Hedrich, Tim Rasmussen, and Bettina Böttcher

Binding of Ca2+-Independent C2 Domains to Lipid Membranes: a Multi-Scale Molecular Dynamics Study - BioRxiv - 30/10/2020
Andreas Haahr Larsen, Mark S.P. Sansom

Evaluating inositol phospholipid interactions with inward rectifier potassium channels and characterising their role in disease - Nature Communications Chemistry - 30/10/2020
Tanadet Pipatpolkai, Robin A. Corey, Peter Proks, Frances M. Ashcroft & Phillip J. Stansfeld

Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain - PNAS - 23/10/2020
Jonathan Cook, Tyler C. Baverstock, Martin B. L. McAndrew, Phillip J. Stansfeld, David I. Roper, Allister Crow

The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond - Nature Scientific Reports -
Zhiyi Wu, Simon Newstead & Philip C. Biggin

Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein - Science - 21/09/2020
Christine Toelzer, Kapil Gupta, Sathish K. N. Yadav, Ufuk Borucu, Andrew D. Davidson, Maia Kavanagh Williamson, Deborah K. Shoemark, Frederic Garzoni, Oskar Staufer, Rachel Milligan, Julien Capin, Adrian J. Mulholland, Joachim Spatz, Daniel Fitzgerald, Imre Berger and Christiane Schaffitzel

Biomolecular Simulations in the Time of COVID-19, and After - IEEE - 15/09/2020
Rommie E. Amaro, Adrian J. Mulholland

Simulations support the interaction of the SARS-CoV-2 spike protein with nicotinic acetylcholine receptors - BioRxiv - 14/09/2020
A. Sofia F. Oliveira, Amaurys Avila Ibarra, Isabel Bermudez, Lorenzo Casalino, Zied Gaieb, Deborah K. Shoemark, Timothy Gallagher, Richard B. Sessions, Rommie E. Amaro, Adrian J. Mulholland

Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerization - Biological Chemistry - 01/09/2020
Julia M.C. Busch, Minos-Timotheos Matsoukas, Maria Musgaard, Georgios A. Spyroulias, Philip C. Biggin, Ioannis Vakonakis

Molecular Simulations Guidelines for Biological Nanomaterials: From Peptides to Membranes - Polypeptide Materials. Methods in Molecular Biology - 28/08/2020
Irene Marzuoli & Franca Fraternali

Water in Nanopores and Biological Channels: A Molecular Simulation Perspective - Chemical Reviews - 25/08/2020
Charlotte I. Lynch, Shanlin Rao, and Mark S. P. Sansom

SerraNA: a program to determine nucleic acids elasticity from simulation data - Physical Chemistry Chemical Physics - 17/08/2020
Victor Velasco-Berrelleza, Matthew Burman, Jack W. Shepherd, Mark C. Leake, Ramin Golestanian and Agnes Noy

Conformational dynamics of a G protein–coupled receptor helix 8 in lipid membranes - Science Advances - 14/08/2020
Patricia M. Dijkman, Juan C. Muñoz-García, Steven R. Lavington, Patricia Suemy Kumagai, Rosana I. dos Reis, Daniel Yin, Phillip J. Stansfeld, Antonio José Costa-Filho, and Anthony Watts

Understanding the structural details of APOBEC3-DNA interactions using graph-based representations - Current Research in Structural Biology - 12/08/2020
J.C.F. Ng F. Fraternali

Molecular dynamics simulations of bacterial outer membrane lipid extraction: Adequate sampling? - Chemical Physics - 29/07/2020
Jonathan Shearer, Jan K. Marzinek, Peter J. Bond, and Syma Khalid

Mechanisms of activation and desensitization of full-length glycine receptor in lipid nanodiscs - Nature Communications - 27/07/2020
Arvind Kumar, Sandip Basak, Shanlin Rao, Yvonne Gicheru, Megan L. Mayer, Mark S. P. Sansom & Sudha Chakrapani

Diversification of DNA-Binding Specificity by Permissive and Specificity-Switching Mutations in the ParB/Noc Protein Family - Cell Reports - 21/07/2020
Adam S.B. Jalal, Ngat T. Tran, Clare E. Stevenson, Agnes Noy, David M. Lawson, Tung B.K. Le

The KDEL Trafficking Receptor Exploits pH to Tune the Strength of an Unusual Short Hydrogen Bond - BioRxiv - 21/07/2020
Zhiyi Wu, Simon Newstead, Philip C. Biggin

Structure of the Inhibited State of the Sec Translocon - Molecular Cell - 20/07/2020
Samuel F. Gérard, Belinda S. Hall, Afroditi M. Zaki, Philip C. Biggin, Rachel E. Simmonds, Matthew K. Higgins

Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HT3 Receptor Channel - ACS Nano - 16/07/2020
Gianni Klesse, Stephen J. Tucker, and Mark S. P. Sansom

Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR - BioRxiv - 18/06/2020
Sarah-Beth T. A. Amos, Thomas C. Schwarz, Jiye Shi, Benjamin P. Cossins, Terry S. Baker, Richard J. Taylor, Robert Konrat, View ORCID ProfileMark S. P. Sansom

A combined activation mechanism for the glucagon receptor - PNAS - 22/06/2020
Giulio Mattedi, Silvia Acosta-Gutiérrez, Timothy Clark, and Francesco Luigi Gervasio

Atomistic mechanism of transmembrane helix association - PLOS Computational Biology - 04/06/2020
Jan Domański, Mark S. P. Sansom, Phillip J. Stansfeld, Robert B. Best

Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HT3 Receptor Channel - BioRxiv - 26/05/2020
Gianni Klesse, Stephen J. Tucker, Mark S.P. Sansom

Vitamin D status, body mass index, ethnicity and COVID-19: Initial analysis of the first-reported UK Biobank COVID-19 positive cases (n 580) compared with negative controls (n 723) - MedRxiv - 05/05/2020
Andrea L. Darling, Kourosh R. Ahmadi, Kate A Ward, Nicholas C Harvey, Alexessander Couto Alves, Deborah K. Dunn-Walters, Susan A. Lanham-New, Cyrus Cooper, David J. Blackbourn

Structures of the stator complex that drives rotation of the bacterial flagellum - BioRxiv - 13/05/2020
Justin C. Deme, Steven Johnson, Owen Vickery, Amy Muellbauer, Holly Monkhouse, Thomas Griffiths, Rory Hennell James, Ben C. Berks, James W. Coulton, Phillip J. Stansfeld, Susan M. Lea

Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins - Nature Methods - 04/05/2020
Joseph Gault, Idlir Liko, Michael Landreh, Denis Shutin, Jani Reddy Bolla, Damien Jefferies, Mark Agasid, Hsin-Yung Yen, Marcus J. G. W. Ladds, David P. Lane, Syma Khalid, Christopher Mullen, Philip M. Remes, Romain Huguet, Graeme McAlister, Michael Goodwin, Rosa Viner, John E.P. Syka & Carol V. Robinson

Modified Bacterial Lipids Which Alter Membrane Surface Charge Reduce Binding of Antimicrobial Peptides - BioRxiv - 25/04/2020
Patrick W. Simcock, Maike Bublitz, Flaviu Cipcigan, Maxim G. Ryadnov, Jason Crain, Phillip J. Stansfeld, Mark S.P. Sansom

Age-Related Changes in B Cells Relevant to Vaccine Responses - Vaccines for Older Adults: Current Practices and Future Opportunities - 09/04/2020
Dunn-Walters D.K., Stewart A.T., Sinclair E.L., Serangeli I.

Computational Investigation of Voltage-Gated Sodium Channel β3 Subunit Dynamics - Frontiers in Molecular Biosciences - 18/03/2020
William G. Glass, Anna L. Duncan and Philip C. Biggin

The Glycosphingolipid GM3 Modulates Conformational Dynamics of the Glucagon Receptor - BioRxiv - 12/03/2020
T. Bertie Ansell, Wanling Song, Mark S. P. Sansom

Induced Polarization in MD Simulations of the 5HT3 Receptor Channel - BioRxiv - 02/03/2020
Gianni Klesse, Shanlin Rao, Stephen J. Tucker, Mark S.P. Sansom

Structural correlates of human muscle nicotinic acetylcholine receptor subunit assembly mediated by δ(+) interface residues - BioRxiv - 12/02/2020
Max Epstein, Susan Maxwell, Thomas J. Piggot, David Beeson, Isabel Bermudez, View ORCID ProfilePhilip C. Biggin

The Role of Dopamine in the Stimulant Characteristics of Novel Psychoactive Substances (NPS)—Neurobiological and Computational Assessment Using the Case of Desoxypipradrol (2-DPMP) - Frontiers in Pharmacology - 05/06/2020
Barbara Loi, Michelle A. Sahai, Maria Antonietta De Luca, Hana Shiref and Jolanta Opacka-Juffry

Comment on “On the Functional Annotation of Open-Channel Structures in the Glycine Receptor” - Structure - 02/06/2020
Marc A. Dämgen, Afroditi Maria Zaki, Philip C. Biggin

Structure and functional analysis of the Legionella pneumophila chitinase ChiA reveals a novel mechanism of metal-dependent mucin degradation - PLOS Pathogens - 04/05/2020
Saima Rehman, Lubov S. Grigoryeva, Katherine H. Richardson, Paula Corsini, Richard C. White, Rosie Shaw, Theo J. Portlock, Benjamin Dorgan, Zeinab S. Zanjani, Arianna Fornili, Nicholas P. Cianciotto, James A. Garnett

Interactions of a Bacterial RND Transporter with a Transmembrane Small Protein in a Lipid Environment - Structure - 28/04/2020
Dijun Du, Arthur Neuberger, Mona Wu Orr, Syma Khalid, Gisela Storz, Ben F. Luisi,

Induced Polarization in Molecular Dynamics Simulations of the 5-HT3 Receptor Channel - JACS - 26/04/2020
Gianni Klesse, Shanlin Rao, Stephen J. Tucker, and Mark S.P. Sansom

Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology - Chemical Communications - 08/04/2020
Michael P. O’Hagan, Javier Ramos-Soriano, Susanta Haldar, Sadiyah Sheikh, Juan C. Morales, Adrian J. Mulholland M. Carmen Galan

State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane - BioRxiv - 07/04/2020
Marc A. Dämgen, Philip C. Biggin

Defining how multiple lipid species interact with inward rectifier potassium (Kir2) channels - PNAS - 25/03/2020
Anna L. Duncan, Robin A. Corey, and Mark S. P. Sansom

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies - Chemical Theory and Computation - 19/03/2020
Rhys Evans, Ladislav Hovan, Gareth A. Tribello, Benjamin P. Cossins, Carolina Estarellas, and Francesco L. Gervasio

Structure, dynamics and immunogenicity of a catalytically inactive CXC chemokine-degrading protease SpyCEP from Streptococcus pyogenes - Computational and Structural Biotechnology - 13/03/2020
Sophie McKenna, Enrico Malito, Sarah L.Rouse, Francesca Abate, Giuliano Bensi, Emiliano Chiarot, Francesca Micoli, Francesca Mancini, Danilo Gomes Moriel, Guido Grandi, Danuta Mossakowska, Max Pearson, Yingqi Xu, James Pease, Shiranee Sriskandan, Immaculada Margarit, Matthew J.Bottomley, Stephen Matthews

Unravelling the effect of the E545K mutation on PI3Kα kinase - Chemical Science - 26/02/2020
Ioannis Galdadas, Francesco Luigi Gervasio and Zoe Cournia

ProtoCaller: Robust Automation of Binding Free Energy Calculations - Chemical Information and Modelling - 24/02/2020
Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo, and Jonathan W. Essex

Atomistic and coarse-grained simulations of membrane proteins: A practical guide - Methods - 19/02/2020
Damien Jefferies, Syma Khalid

Multiple lipid binding sites determine the affinity of PH domains for phosphoinositide-containing membranes - Science Advances - 19/02/2020
Eiji Yamamoto, Jan Domański, Fiona B. Naughton, Robert B. Best, Antreas C. Kalli, Phillip J. Stansfeld and Mark S. P. Sansom

Molecular Simulations of Gram-Negative Bacterial Membranes Come of Age - Annual Reviews of Physical Chemistry - 18/02/2020
Wonpil Im and Syma Khalid

The fine art of preparing membrane transport proteins for biomolecular simulations: Concepts and practical considerations - Methods - 17/02/2020
Hana Shiref, Shana Bergman, SophieClivio, Michelle A.Sahai

To infect or not to infect: molecular determinants of bacterial outer membrane vesicle internalization by host membranes - Molecular Biology - 14/02/2020
Damien Jefferies, Syma Khalid

Characterizing Membrane Association and Periplasmic Transfer of Bacterial Lipoproteins through Molecular Dynamics Simulations - Structure - 12/02/2020
Shanlin Rao, George T. Bates, Callum R. Matthews, Thomas D. Newport, Owen N. Vickery, Phillip J. Stansfeld

Complete structure of the chemosensory array core signalling unit in an E. coli minicell strain - Nature Communications - 06/02/2020
Alister Burt, C. Keith Cassidy, Peter Ames, Maria Bacia-Verloop, Megghane Baulard, Karine Huard, Zaida Luthey-Schulten, Ambroise Desfosses, Phillip J. Stansfeld, William Margolin, John S. Parkinson & Irina Gutsche

Structural basis of proton-coupled potassium transport in the KUP family - Nature Communications - 31/01/2020
Igor Tascón, Joana S. Sousa, Robin A. Corey, Deryck J. Mills, David Griwatz, Nadine Aumüller, Vedrana Mikusevic, Phillip J. Stansfeld, Janet Vonck & Inga Hänelt

Simulation of subcellular structures - Current Opinion in Structural Biology - 30/01/2020
Syma Khalid, Sarah L. Rouse

Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity - Science Advances - 29/01/2020
Tao Ni, Fang Jiao, Xiulian Yu, Saša Aden, Lucy Ginger, Sophie I. Williams, Fangfang Bai, Vojtěch Pražák, Dimple Karia, Phillip Stansfeld, Peijun Zhang, George Munson, Gregor Anderluh, Simon Scheuring, Robert J. C. Gilbert

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations - Nature Communications Biology - 10/01/2020
C. Keith Cassidy, Benjamin A. Himes, Dapeng Sun, Jun Ma, Gongpu Zhao, John S. Parkinson, Phillip J. Stansfeld, Zaida Luthey-Schulten, Peijun Zhang

Lipid-Dependent Regulation of Ion Channels and G Protein–Coupled Receptors: Insights from Structures and Simulations - Annual Review of Pharmacology and Toxicology - 01/01/2020
Anna L. Duncan, Wanling Song and Mark S.P. Sansom

A Mass-Spectrometry-Based Approach to Distinguish Annular and Specific Lipid Binding to Membrane Proteins - Angewandte - 30/12/2019
Dr. Jani Reddy Bolla, Dr. Robin A. Corey, Dr. Cagla Sahin, Dr. Joseph Gault, Alissa Hummer, Dr. Jonathan T. S. Hopper, Prof. David P. Lane, Prof. David Drew, Dr. Timothy M. Allison, Dr. Phillip J. Stansfeld, Prof. Carol V. Robinson, Dr. Michael Landreh

In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer - Cell - 26/12/2019
Andriko von Kügelgen, Haiping Tang, Gail G. Hardy, Phillip J. Stansfeld, Carol V. Robinson, Tanmay A.M. Bharat

The energetics of protein–lipid interactions as viewed by molecular simulations - Biochemical Society Transactions - 24/12/2019
Robin A. Corey, Phillip J. Stansfeld, Mark S.P. Sansom

Engineering Chirally Blind Protein Pseudocapsids into Antibacterial Persisters - ACS Nano - 03/12/2019
Ibolya E. Kepiro, Irene Marzuoli, Katharine Hammond, Xiaoliang Ba, Helen Lewis, Michael Shaw, Smita B. Gunnoo, Emiliana De Santis, Urszula Łapińska, Stefano Pagliara, Mark A. Holmes, Christian D. Lorenz, Bart W. Hoogenboom, Franca Fraternali, and Maxim G. Ryadnov

Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2 - Structure - 02/12/2019
Wang Q, Corey RA, Hedger G, Aryal P, Grieben M, Nasrallah C, Baronina A, Pike ACW, Shi J, Carpenter EP, Sansom MSP

A Refined Open State of the Glycine Receptor Obtained via Molecular Dynamics Simulations - Structure - 18/11/2019
Marc A. Dämgen, Philip C. Biggin

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers - Physical Chemistry Letters - 12/11/2019
Carolina Estarellas, Salvatore Scaffidi, Giorgio Saladino, Francesca Spyrakis, Lorella Franzoni, Carles Galdeano, Axel Bidon-Chanal, Francesco Luigi Gervasio, and F. Javier Luque

Chromatinization of Escherichia coli with archaeal histones - eLife - 06/11/2019
Maria Rojec, Antoine Hocher, Kathryn M Stevens, Matthias Merkenschlager, Tobias Warnecke

Structure and Dynamics of Cinnamycin–Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids - ACS Omega - 28/10/2019
Mikkel Vestergaard, Nils Anton Berglund, Pin-Chia Hsu, Chen Song, Heidi Koldsø, Birgit Schiøtt, and Mark S. P. Sansom

Structural Basis for Substrate Specificity and Regulation of Nucleotide Sugar Transporters in the Lipid Bilayer - Nature Communications - 11/10/2019
Joanne L. Parker, Robin A. Corey, Phillip J. Stansfeld, Simon Newstead

The Role of Post-translational Modifications on the Energy Landscape of Huntingtin N-Terminus - Frontiers in Molecular Biosciences - 01/10/2019
Havva Yalinca, Charlotte Julie Caroline Gehin, Vladimiras Oleinikovas, Hilal A. Lashuel, Francesco Luigi Gervasio, Annalisa Pastore

Mechanisms of activation and desensitization of full-length glycine receptor in membranes - Biorxiv- 30/09/2019
Arvind Kumar, Sandip Basak, Shanlin Rao, Yvonne Gicheru, Megan L. Mayer, Mark S.P Sansom, Sudha Chakrapani

The Morphogen Sonic Hedgehog Inhibits its Receptor Patched by a Pincer Grasp Mechanism - Nature Chemical Biology - 23/09/2019
Amalie F. Rudolf, Maia Kinnebrew, Christiane Kowatsch, T. Bertie Ansell, Kamel El Omari, Benjamin Bishop, Els Pardon, Rebekka A. Schwab, Tomas Malinauskas, Mingxing Qian, Ramona Duman, Douglas F. Covey, Jan Steyaert, Armin Wagner, Mark S. P. Sansom, Rajat Rohatgi & Christian Siebold

Sharing Data from Molecular Simulations - Journal of Chemical Information and Modeling - 17/09/2019
Mark Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M.J.J. Bonvin, Matthieu Chavent, John Chodera, Karmen Čondić-Jurkić, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E. Joseph Jordan, Erik Lindahl, O. H. Samuli Ollila, Jana Selent, Daniel G. A. Smith, Phillip J. Stansfeld, Johanna K.S. Tiemann, Mikael Trellet, Christopher Woods, Artem Zhmurov

The Structural Basis of Lipid Scrambling and Inactivation in the Endoplasmic Reticulum Scramblase TMEM16K - Nature Communications - 02/09/2019
Simon R. Bushell, Ashley C. W. Pike, Maria E. Falzone, Nils J. G. Rorsman, Chau M. Ta, Robin A. Corey, Thomas D. Newport, John C. Christianson, Lara F. Scofano, Chitra A. Shintre, Annamaria Tessitore, Amy Chu, Qinrui Wang, Leela Shrestha, Shubhashish M. M. Mukhopadhyay, James D. Love, Nicola A. Burgess-Brown, Rebecca Sitsapesan, Phillip J. Stansfeld, Juha T. Huiskonen, Paolo Tammaro, Alessio Accardi, Elisabeth P. Carpenter

Insights into Membrane Protein–Lipid Interactions from Free Energy Calculations - Journal of Chemical Theory and Computation - 02/09/2019
Robin A. Corey, Owen N. Vickery, Mark S. P. Sansom, Phillip J. Stansfeld

CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores - Chemical Biology - 09/08/2019
Gianni Klesse, Shanlin Rao, Mark S.P.Sansom, Stephen J.Tucker

On the optimal relative orientation of radicals in the cryptochrome magnetic compass - Chemical Physics - 09/08/2019
Chadsley Atkins, Kieran Bajpai, Jeremy Rumball, Daniel R. Kattnig

Membrane Recognition and Binding by the Phosphatidylinositol Phosphate Kinase PIP5K1A: A Multiscale Simulation Study - Structure - 06/08/2019
Sarah-Beth T.A. Amos, Antreas C. Kalli, JiyeShi, Mark S.P.Sansom

Complete structure of the core signalling unit of the E. coli chemosensory array in an optimised minicell strain - BioRxiv - 05/08/2019
Alister Burt, C. Keith Cassidy, Peter Ames, Maria Bacia-Verloop, Megghane Baulard, Karine Huard, Zaida Luthey-Schulten, Ambroise Desfosses, Phillip J. Stansfeld, William Margolin, John S. Parkinson, Irina Gutsche

Tios: The Internet of Simulations. Turning Molecular Dynamics into a Data Streaming Web Application - Chemical Information and Modelling - 24/07/2019
Athina Meletiou, James Gebbie-Rayet, and Charles Laughton

Structure and Functional Analysis of the Legionella Chitinase ChiA Reveals a Novel Mechanism of Metal-Dependent Mucin Degradation - bioRxiv - 02/07/2019
Katherine H. Richardson, Lubov S. Grigoryeva, Paula Corsini, Richard C. White, Rosie Shaw, Theo J. Portlock, Benjamin Dorgan, Arianna Fornili, Nicholas P. Cianciotto, James A. Garnett

A Heuristic Derived from Analysis of the Ion Channel Structural Proteome Permits the Rapid Identification of Hydrophobic Gates - PNAS - 24/06/2019
Shanlin Rao, Gianni Klesse, Phillip J. Stansfeld, Stephen J. Tucker, Mark S. P. Sansom

Multiscale Modeling and Simulation Approaches to Lipid–Protein Interactions - Lipid-Protein Interactions - 20/06/2019
Roland G. Huber, Timothy S. Carpenter, Namita Dube, Daniel A. Holdbrook, Helgi I. Ingólfsson, William A. Irvine, Jan K. Marzinek, Firdaus Samsudin, Jane R. Allison, Syma Khalid & Peter J. Bond

On the magnetosensitivity of lipid peroxidation: two- versus three-radical dynamics - Physical Chemistry Chemical Physics - 18/06/2019
Chris Sampson, Robert H. Keensa, Daniel R. Kattnig

Insights into Membrane Protein-Lipid Interactions from Free Energy Calculations - BioRxiv - 14/06/2019
Robin A. Corey, Owen N. Vickery, Mark S. P. Sansom, Phillip J. Stansfeld

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H - Chemrxiv - 13/06/2019
Simon L. Dürr, Olga Bohuszewicz, Reynier Suardiaz, Pablo G. Jambrina, Christine Peter, Yihan Shao, Edina Rosta

A Refined Open State of the Glycine Receptor Obtained via Molecular Dynamics Simulations  - Biorxiv - 12/06/2019
Marc A. Dämgen, Philip C. Biggin

Structures of the otopetrin proton channels Otop1 and Otop3 - Nature Structural and Molecular Biology - 03/06/2019
Kei Saotome, Bochuan Teng, Che Chun (Alex) Tsui, Wen-Hsin Lee, Yu-Hsiang Tu, Joshua P. Kaplan, Mark S. P. Sansom, Emily R. Liman & Andrew B. Ward 

Understanding Ligand Binding Selectivity in a Prototypical GPCR Family - Journal of Chemical Information and Modeling - 24/05/2019
Giulio Mattedi, Francesca Deflorian, Jonathan S. Mason, Chris de Graaf, Francesco L. Gervasio

An experimentally validated approach to calculate the blood-brain barrier permeability of small molecules - Nature Scientific Reports - 16/04/2019
Yukun Wang, Erin Gallagher, Christian Jorgensen, Evan P. Troendle, Dan Hu, Peter C. Searson & Martin. B. Ulmschneider

Role of O-Antigen in Response to Mechanical Stress of the E. coli Outer Membrane: Insights from Coarse-Grained MD Simulations - Physical Chemistry B - 11/04/2019
Damien Jefferies, Jonathan Shearer, and Syma Khalid

Binding from Both Sides: TolR and Full-Length OmpA Bind and Maintain the Local Structure of the E. coli Cell Wall - Structure - 02/04/2019
Alister Boags, Firdaus Samsudin, Syma Khalid

Importance of the Force Field Choice in Capturing Functionally Relevant Dynamics in the von Willebrand Factor - The Journal of Physical Chemistry Letters - 01/04/2019
Antonija Kuzmanic, Ruth B. Pritchard, D. Flemming Hansen, Francesco L. Gervasio

Outer Membrane Proteins OmpA, FhuA, OmpF, EstA, BtuB, and OmpX Have Unique Lipopolysaccharide Fingerprints - Chemical Theory and Computation - 08/03/2019
Jonathan Shearer, Damien Jefferies, and Syma Khalid*

Simulation-Guided Rational de Novo Design of a Small Pore-Forming Antimicrobial Peptide - JACS - 06/03/2019
Charles H. Chen*, Charles G. Starr, Evan Troendle, Gregory Wiedman, William C. Wimley, Jakob P. Ulmschneider*, and Martin B. Ulmschneider*

Movement of Arginine through OprD: The Energetics of Permeation and the Role of Lipopolysaccharide in Directing Arginine to the Protein - Physical Chemistry B - 06/03/2019
Firdaus Samsudin and Syma Khalid

Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA. Nature Scientific Reports - 06/03/2019
Alister Boags, Firdaus Samsudin, Syma Khalid

The Molecular Basis for an Allosteric Inhibition of K+-flux Gating in K2P Channels - eLife - 26/02/2019
Susanne Rinné, Aytug K Kiper, Kirsty S Vowinkel, David Ramírez, Marcus Schewe, Mauricio Bedoya, Diana Aser, Isabella Gensler, Michael F Netter, Phillip J Stansfeld, Thomas Baukrowitz, Wendy Gonzalez, Niels Decher

A Lipid Gating Mechanism for the Channel-Forming O Antigen ABC Transporter - Nature Communications - 18/02/2019
Christopher A. Caffalette, Robin A. Corey, Mark S. P. Sansom, Phillip J. Stansfeld, Jochen Zimmer

Computational Modeling of Realistic Cell Membranes - Chemical Reviews - 09/01/2019
Siewert J. Marrink, Valentina Corradi, Paulo C.T. Souza, Helgi I. Ingólfsson, D. Peter Tieleman, and Mark S.P. Sansom

CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space - Journal of Chemical Theory and Computation - 08/01/2019
Ardita Shkurti, Ioanna Danai Styliari, Vivek Balasubramanian, Iain Bethune, Conrado Pedebos, Shantenu Jha, Charles A. Laughton

State-dependent Lipid Interactions with the A2a Receptor Revealed by MD Simulations Using In Vivo-Mimetic Membranes - Structure - 20/12/2018
Wanling Song, Hsin-Yung Yen, Carol V. Robinson, Mark S.P. Sansom

Atomistic and Coarse Grain Simulations of the Cell Envelope of Gram-Negative Bacteria: What Have We Learned? - Accounts of Chemical Research - 18/12/2018
Syma Khalid, Thomas J Piggot, Firdaus Samsudin

Binding Pockets in Proteins Induced by Mechanical Stress - Journal of Chemical Theory and Computation - 10/12/2018
Matteo Tiberti, Bob-Dan Lechner, Arianna Fornili

Importance of the Force Field Choice in Capturing Functionally Relevant Dynamics in the von Willebrand Factor - Biomolecular Simulations in Structure‐Based Drug Discovery - 10/12/2018
Federico Comitani, Francesco L. Gervasio

Defining an Optimal Metric for the Path Collective Variables - Journal of Chemical Theory and Computation - 23/11/2018
Ladislav Hovan, Federico Comitani, Francesco L. Gervasio

The MemProtMD database: a resource for membrane-embedded protein structures and their lipid interactions - Nucleic Acids Research - 12/11/2018
Thomas D. Newport, Mark S. P. Samsom, Phillip J. Stansfeld

In Silico Screening for Solid Dispersions: The Trouble with Solubility Parameters and χFH - Molecular Pharmaceutics - 24/08/2018
Eleanor R. Turpin, Vincenzo Taresco, Wathiq A. Al-Hachami, Jonathan Booth, Kevin Treacher, Simone Tomasi, Cameron Alexander, Jonathan Burley, Charles A. Laughton, Martin C. Garnett