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Molecular dynamics

Effects of Single Nucleotide Polymorphisms on Human N-Acetyltransferase 2 Structure and Dynamics by Molecular Dynamics Simulation

M. Rajasekaran, Santhanam Abirami, Chinpan Chen

First-Step Mutations for Adaptation at Elevated Temperature Increase Capsid Stability in a Virus

Kuo Hao Lee, Craig R. Miller, [ ... ], F. Marty Ytreberg

Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods

Angelo D. Favia, Matteo Masetti, Maurizio Recanatini, Andrea Cavalli

Intrinsic Determinants of Aβ_12–24 pH-Dependent Self-Assembly Revealed by Combined Computational and Experimental Studies

Weixin Xu, Ce Zhang, [ ... ], Yuguang Mu

Comparative Analysis of Species-Specific Ligand Recognition in Toll-Like Receptor 8 Signaling: A Hypothesis

Rajiv Gandhi Govindaraj, Balachandran Manavalan, Shaherin Basith, Sangdun Choi

Identification of a Negative Allosteric Site on Human α4β2 and α3β4 Neuronal Nicotinic Acetylcholine Receptors

Ryan E. Pavlovicz, Brandon J. Henderson, [ ... ], Chenglong Li

Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies

Vivian de Almeira Silva, Maria Thereza Cargnelutti, [ ... ], Luis Mauricio T. R. Lima

Modulation of Catalytic Activity in Multi-Domain Protein Tyrosine Phosphatases

Lalima L. Madan, S. Veeranna, [ ... ], B. Gopal

A Comparative Molecular Dynamics Study of Methylation State Specificity of JMJD2A

Ozlem Ulucan, Ozlem Keskin, Burak Erman, Attila Gursoy

An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Pablo Echenique, Claudio N. Cavasotto, [ ... ], J.L. Alonso

Molecular Dynamics of Mesophilic-Like Mutants of a Cold-Adapted Enzyme: Insights into Distal Effects Induced by the Mutations

Elena Papaleo, Marco Pasi, Matteo Tiberti, Luca De Gioia

Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

Angel González, Tomas Perez-Acle, Leonardo Pardo, Xavier Deupi

Computational Study of the Human Dystrophin Repeats: Interaction Properties and Molecular Dynamics

Baptiste Legrand, Emmanuel Giudice, [ ... ], Elisabeth Le Rumeur

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