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Biochemical simulations

Effects of Knots on Protein Folding Properties

Miguel A. Soler, Patrícia F. N. Faísca

Distal Effect of Amino Acid Substitutions in CYP2C9 Polymorphic Variants Causes Differences in Interatomic Interactions against (S)-Warfarin

Panida Lertkiatmongkol, Anunchai Assawamakin, [ ... ], Sissades Tongsima

Wear Performance of Ceramic-On-Metal Hip Bearings

Jörn Reinders, Robert Sonntag, [ ... ], Jan Philippe Kretzer

Locking the 150-Cavity Open: In Silico Design and Verification of Influenza Neuraminidase Inhibitors

Nanyu Han, Yuguang Mu

Intrinsic Noise of microRNA-Regulated Genes and the ceRNA Hypothesis

Javad Noorbakhsh, Alex H. Lang, Pankaj Mehta

New Binding Site Conformations of the Dengue Virus NS3 Protease Accessed by Molecular Dynamics Simulation

Hugo de Almeida, Izabela M. D. Bastos, [ ... ], Jaime M. Santana

Molecular Dynamics Simulations to Provide Insights into Epitopes Coupled to the Soluble and Membrane-Bound MHC-II Complexes

Martiniano Bello, Jose Correa-Basurto

Octarellin VI: Using Rosetta to Design a Putative Artificial (β/α)₈ Protein

Maximiliano Figueroa, Nicolas Oliveira, [ ... ], Cécile Van de Weerdt

Fast Docking on Graphics Processing Units via Ray-Casting

Karen R. Khar, Lukasz Goldschmidt, John Karanicolas

A Hierarchical Coarse-Grained (All-Atom-to-All-Residue) Computer Simulation Approach: Self-Assembly of Peptides

Ras B. Pandey, Zhifeng Kuang, Barry L. Farmer

Decoding the Dopamine Signal in Macaque Prefrontal Cortex: A Simulation Study Using the Cx3Dp Simulator

Isabelle Ayumi Spühler, Andreas Hauri

Binding, Conformational Transition and Dimerization of Amyloid-β Peptide on GM1-Containing Ternary Membrane: Insights from Molecular Dynamics Simulation

Moutusi Manna, Chaitali Mukhopadhyay

Structural Dynamics of Human Telomeric G-Quadruplex Loops Studied by Molecular Dynamics Simulations

Hong Zhu, Shiyan Xiao, Haojun Liang

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