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Biophysical simulations

Structural Insights into RbmA, a Biofilm Scaffolding Protein of V. Cholerae

Manuel Maestre-Reyna, Wen-Jin Wu, Andrew H.-J. Wang

StochPy: A Comprehensive, User-Friendly Tool for Simulating Stochastic Biological Processes

Timo R. Maarleveld, Brett G. Olivier, Frank J. Bruggeman

Discovery of Dihydrochalcone as Potential Lead for Alzheimer’s Disease: In Silico and In Vitro Study

Man Hoang Viet, Chun-Yu Chen, [ ... ], Mai Suan Li

Dynamics of Bcl-xL in Water and Membrane: Molecular Simulations

Atanu Maity, Seema Yadav, Chandra S. Verma, Shubhra Ghosh Dastidar

Synconset Waves and Chains: Spiking Onsets in Synchronous Populations Predict and Are Predicted by Network Structure

Mohan Raghavan, Bharadwaj Amrutur, Rishikesh Narayanan, Sujit Kumar Sikdar

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments

Johannes Schöneberg, Frank Noé

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

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

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

Hong Zhu, Shiyan Xiao, Haojun Liang

Aggregation of Lipid-Anchored Full-Length H-Ras in Lipid Bilayers: Simulations with the MARTINI Force Field

Hualin Li, Alemayehu A. Gorfe

Molecular Insight into the Steric Shielding Effect of PEG on the Conjugated Staphylokinase: Biochemical Characterization and Molecular Dynamics Simulation

Qimeng Mu, Tao Hu, Jingkai Yu

Computer Simulation of Assembly and Co-operativity of Hexameric AAA ATPases

Doan Tuong-Van Le, Thomas Eckert, Günther Woehlke

Two Distinct States of the HAMP Domain from Sensory Rhodopsin Transducer Observed in Unbiased Molecular Dynamics Simulations

Ivan Gushchin, Valentin Gordeliy, Sergei Grudinin

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

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

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