A new model defines the minimal set of polymorphism in HLA-DQ and -DR that determines susceptibility and resistance to autoimmune diabetes

por Parry, Christian S, Brooks, Bernard R
Publicado 2008

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

por Wu, Xiongwu, Brooks, Bernard R.
Publicado 2015

A double exponential potential for van der Waals interaction

por Wu, Xiongwu, Brooks, Bernard R.
Publicado 2019

Computational scheme for pH‐dependent binding free energy calculation with explicit solvent

por Lee, Juyong, Miller, Benjamin T., Brooks, Bernard R.
Publicado 2015

An Integrative MD Simulation and Network Analysis Approach to Study Glycosylation of Spike in SARS-CoV-2

por Ghorbani, Mahdi, Brooks, Bernard R., Klauda, Jeffery B.
Publicado 2021

Exploring dynamics and network analysis of spike glycoprotein of SARS-COV-2

por Ghorbani, Mahdi, Brooks, Bernard R., Klauda, Jeffery B.
Publicado 2021

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

por Lee, Juyong, Miller, Benjamin T., Damjanović, Ana, Brooks, Bernard R.
Publicado 2014

Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins

por Lee, Juyong, Konc, Janez, Janežič, Dušanka, Brooks, Bernard R.
Publicado 2017

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

por Tao, Peng, Sodt, Alexander J., Shao, Yihan, König, Gerhard, Brooks, Bernard R.
Publicado 2014

Finding multiple reaction pathways via global optimization of action

por Lee, Juyong, Lee, In-Ho, Joung, InSuk, Lee, Jooyoung, Brooks, Bernard R.
Publicado 2017

Inverse Resolution Limit of Partition Density and Detecting Overlapping Communities by Link-Surprise

por Lee, Juyong, Zhang, Zhong-Yuan, Lee, Jooyoung, Brooks, Bernard R., Ahn, Yong-Yeol
Publicado 2017

Replica Exchange Molecular Dynamics of Diphenylalanine Amyloid Peptides in Electric Fields

por Narayan, Brajesh, Herbert, Colm, Rodriguez, Brian J., Brooks, Bernard R., Buchete, Nicolae-Viorel
Publicado 2021

Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest

por Lee, Juyong, Lee, Kiho, Joung, InSuk, Joo, Keehyoung, Brooks, Bernard R, Lee, Jooyoung
Publicado 2015

Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins

por Perrin, B. Scott, Miller, Benjamin T., Schalk, Vinushka, Woodcock, H. Lee, Brooks, Bernard R., Ichiye, Toshiko
Publicado 2014

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

por Pickard, Frank C., Miller, Benjamin T., Schalk, Vinushka, Lerner, Michael G., Woodcock, H. Lee, Brooks, Bernard R.
Publicado 2014

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

por Sodt, Alexander J., Mei, Ye, König, Gerhard, Tao, Peng, Steele, Ryan P., Brooks, Bernard R., Shao, Yihan
Publicado 2014

A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge

por Ghorbani, Mahdi, Hudson, Phillip S., Jones, Michael R., Aviat, Félix, Meana-Pañeda, Rubén, Klauda, Jeffery B., Brooks, Bernard R.
Publicado 2021

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

por König, Gerhard, Pickard, Frank C., Huang, Jing, Thiel, Walter, MacKerell, Alexander D., Brooks, Bernard R., York, Darrin M.
Publicado 2018

4096 Refined structure of human ferroportin using restraints from mass spectrometry

por Parry, Christian S., Ivanov, Andrey, Vazquez-meves, Guelaguetza, Alhakami, Fatemah A., Agyepong, Jessika, Han, Kyungreem, Brooks, Bernard R., Nekhai, Sergei
Publicado 2020

Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether

por Zeindlhofer, Veronika, Hudson, Phillip, Pálvölgyi, Ádám Márk, Welsch, Matthias, Almarashi, Mazin, Woodcock, H. Lee, Brooks, Bernard, Bica-Schröder, Katharina, Schröder, Christian
Publicado 2020