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Molecular dynamics

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe, Chuong Nguyen, [ ... ], Paolo Carloni

Evolutionary Relationship and Structural Characterization of the EPF/EPFL Gene Family

Naoki Takata, Kiyonobu Yokota, [ ... ], Manabu Kurita

Computational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2

Jaspreet Kaur Dhanjal, Anith Kumar Sreenidhi, [ ... ], Durai Sundar

Conformational Dynamics and Ligand Binding in the Multi-Domain Protein PDC109

Hyun Jin Kim, Moo Young Choi, Hyung J. Kim, Miguel Llinás

Interaction of β-Sheet Folds with a Gold Surface

Martin Hoefling, Susanna Monti, Stefano Corni, Kay Eberhard Gottschalk

In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape, Tobias Linder, [ ... ], Anna Stary-Weinzinger

Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62

Shuichi Fukuyoshi, Masaharu Kometani, [ ... ], Akifumi Oda

Evaluating Molecular Mechanical Potentials for Helical Peptides and Proteins

Erik J. Thompson, Allison J. DePaul, Sarav S. Patel, Eric J. Sorin

Mechanism of Protein Kinetic Stabilization by Engineered Disulfide Crosslinks

Inmaculada Sanchez-Romero, Antonio Ariza, [ ... ], Jose M. Sanchez-Ruiz

Quantifying Disorder through Conditional Entropy: An Application to Fluid Mixing

Giovanni B. Brandani, Marieke Schor, [ ... ], Davide Marenduzzo

Modeling the Conformational Changes Underlying Channel Opening in CFTR

Kazi S. Rahman, Guiying Cui, Stephen C. Harvey, Nael A. McCarty

Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

Biswa Ranjan Meher, Anshuman Dixit, George R. Bousfield, Gerald H. Lushington

Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, [ ... ], Daniel C. Hoessli

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