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Biophysical simulations

Structural Characterization of Two Metastable ATP-Bound States of P-Glycoprotein

Megan L. O’Mara, Alan E. Mark

Sequencing Biological and Physical Events Affects Specific Frequency Bands within the Human Premotor Cortex: An Intracerebral EEG Study

Fausto Caruana, Ivana Sartori, Giorgio Lo Russo, Pietro Avanzini

A Mechanochemical Model for Embryonic Pattern Formation: Coupling Tissue Mechanics and Morphogen Expression

Moritz Mercker, Dirk Hartmann, Anna Marciniak-Czochra

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

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