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Potential energy

Theoretical Insights into Catalytic Mechanism of Protein Arginine Methyltransferase 1

Ruihan Zhang, Xin Li, [ ... ], Cheng Luo

An In Silico Analysis of Troponin I Mutations in Hypertrophic Cardiomyopathy of Indian Origin

Gayatri Ramachandran, Manoj Kumar, [ ... ], Punit Kaur

An Index for Characterization of Natural and Non-Natural Amino Acids for Peptidomimetics

Guizhao Liang, Yonglan Liu, [ ... ], Jie Zheng

Validating a Coarse-Grained Potential Energy Function through Protein Loop Modelling

James T. MacDonald, Lawrence A. Kelley, Paul S. Freemont

Molecular Basis for the Dissociation Dynamics of Protein A-Immunoglobulin G1 Complex

Fu-Feng Liu, Bo Huang, Xiao-Yan Dong, Yan Sun

Insights into the Folding and Unfolding Processes of Wild-Type and Mutated SH3 Domain by Molecular Dynamics and Replica Exchange Molecular Dynamics Simulations

Wen-Ting Chu, Ji-Long Zhang, [ ... ], Hong-Xing Zhang

Ammonium Transport Proteins with Changes in One of the Conserved Pore Histidines Have Different Performance in Ammonia and Methylamine Conduction

Jinan Wang, Tim Fulford, [ ... ], Mike Merrick

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

Reconciling Mediating and Slaving Roles of Water in Protein Conformational Dynamics

Li Zhao, Wenzhao Li, Pu Tian

Binding Modes of Peptidomimetics Designed to Inhibit STAT3

Ankur Dhanik, John S. McMurray, Lydia E. Kavraki

BCL::Score—Knowledge Based Energy Potentials for Ranking Protein Models Represented by Idealized Secondary Structure Elements

Nils Woetzel, Mert Karakaş, [ ... ], Jens Meiler

An Efficient Computational Method for Calculating Ligand Binding Affinities

Atsushi Suenaga, Noriaki Okimoto, Yoshinori Hirano, Kazuhiko Fukui

From Single Molecule Fluctuations to Muscle Contraction: A Brownian Model of A.F. Huxley's Hypotheses

Lorenzo Marcucci, Toshio Yanagida

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