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Biochemical simulations

A New Coarse-Grained Model for E. coli Cytoplasm: Accurate Calculation of the Diffusion Coefficient of Proteins and Observation of Anomalous Diffusion

Sabeeha Hasnain, Christopher L. McClendon, [ ... ], Pradipta Bandyopadhyay

Enzymatic Oxidation of Cholesterol: Properties and Functional Effects of Cholestenone in Cell Membranes

Maarit Neuvonen, Moutusi Manna, [ ... ], Elina Ikonen

The Five-To-Six-Coordination Transition of Ferric Human Serum Heme-Albumin Is Allosterically-Modulated by Ibuprofen and Warfarin: A Combined XAS and MD Study

Carlo Meneghini, Loris Leboffe, [ ... ], Settimio Mobilio

Molecular Dynamic Simulation of the Self-Assembly of DAP12-NKG2C Activating Immunoreceptor Complex

Peng Wei, Lida Xu, [ ... ], Shi-Zhong Luo

On Calculation of the Electrostatic Potential of a Phosphatidylinositol Phosphate-Containing Phosphatidylcholine Lipid Membrane Accounting for Membrane Dynamics

Jonathan C. Fuller, Michael Martinez, Rebecca C. Wade

Molecular Dynamics Study of Binding of µ-Conotoxin GIIIA to the Voltage-Gated Sodium Channel Na_v1.4

Somayeh Mahdavi, Serdar Kuyucak

Pyrrolobenzodiazepines (PBDs) Do Not Bind to DNA G-Quadruplexes

Khondaker M. Rahman, David B. Corcoran, [ ... ], David E. Thurston

Thermostability of In Vitro Evolved Bacillus subtilis Lipase A: A Network and Dynamics Perspective

Ashutosh Srivastava, Somdatta Sinha

Viscous Friction between Crystalline and Amorphous Phase of Dragline Silk

Sandeep P. Patil, Senbo Xiao, [ ... ], Frauke Gräter

Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4a) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains

Mitchell Kramer, Daniel Halleran, [ ... ], Mohammad Yousef

Theory on the Dynamics of Oscillatory Loops in the Transcription Factor Networks

Rajamanickam Murugan

Computational Screening and Molecular Dynamic Simulation of Breast Cancer Associated Deleterious Non-Synonymous Single Nucleotide Polymorphisms in TP53 Gene

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

Stochastic Cellular Fate Decision Making by Multiple Infecting Lambda Phage

Matthew L. Robb, Vahid Shahrezaei

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