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Biochemical simulations

Role of Active Site Rigidity in Activity: MD Simulation and Fluorescence Study on a Lipase Mutant

Md. Zahid Kamal, Tabrez Anwar Shamim Mohammad, G. Krishnamoorthy, Nalam Madhusudhana Rao

The Transition between Stochastic and Deterministic Behavior in an Excitable Gene Circuit

Robert C. Hilborn, Benjamin Brookshire, [ ... ], Anuraag Sharma

Dimer Formation Enhances Structural Differences between Amyloid β-Protein (1–40) and (1–42): An Explicit-Solvent Molecular Dynamics Study

Bogdan Barz, Brigita Urbanc

Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design

Sundarapandian Thangapandian, Shalini John, Mahreen Arooj, Keun Woo Lee

Validation of Bacterial Replication Termination Models Using Simulation of Genomic Mutations

Nobuaki Kono, Kazuharu Arakawa, Masaru Tomita

Molecular Dynamics Analysis of Apolipoprotein-D - Lipid Hydroperoxide Interactions: Mechanism for Selective Oxidation of Met-93

Aaron J. Oakley, Surabhi Bhatia, Heath Ecroyd, Brett Garner

Integrating Intracellular Dynamics Using CompuCell3D and Bionetsolver: Applications to Multiscale Modelling of Cancer Cell Growth and Invasion

Vivi Andasari, Ryan T. Roper, Maciej H. Swat, Mark A. J. Chaplain

Investigation of Indazole Unbinding Pathways in CYP2E1 by Molecular Dynamics Simulations

Zhonghua Shen, Feixiong Cheng, [ ... ], Yun Tang

Conformational Temperature-Dependent Behavior of a Histone H2AX: A Coarse-Grained Monte Carlo Approach Via Knowledge-Based Interaction Potentials

Miriam Fritsche, Ras B. Pandey, Barry L. Farmer, Dieter W. Heermann

Position of the Third Na⁺ Site in the Aspartate Transporter Glt_Ph and the Human Glutamate Transporter, EAAT1

Turgut Bastug, Germano Heinzelmann, [ ... ], Renae M. Ryan

Combinatorial Complexity and Compositional Drift in Protein Interaction Networks

Eric J. Deeds, Jean Krivine, [ ... ], Walter Fontana

Modeling Inhomogeneous DNA Replication Kinetics

Michel G. Gauthier, Paolo Norio, John Bechhoefer

Molecular Interpretation of ACTH-β-Endorphin Coaggregation: Relevance to Secretory Granule Biogenesis

Srivastav Ranganathan, Pradeep K. Singh, [ ... ], Samir K. Maji

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