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Biochemical simulations

On the Modularity of the Intrinsic Flexibility of the µ Opioid Receptor: A Computational Study

Mathieu Fossépré, Laurence Leherte, Aatto Laaksonen, Daniel P. Vercauteren

Evaluation of Disulfide Bond Position to Enhance the Thermal Stability of a Highly Stable Single Domain Antibody

Dan Zabetakis, Mark A. Olson, [ ... ], Ellen R. Goldman

Structure-Affinity Properties of a High-Affinity Ligand of FKBP12 Studied by Molecular Simulations of a Binding Intermediate

Lilian Olivieri, Fabrice Gardebien

Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules

Andrew T. Fenley, Hari S. Muddana, Michael K. Gilson

Specificity Rendering ‘Hot-Spots’ for Aurora Kinase Inhibitor Design: The Role of Non-Covalent Interactions and Conformational Transitions

Preethi Badrinarayan, G. Narahari Sastry

Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study

Mohd Hassan Baig, D. Raja Sudhakar, [ ... ], Asad U. Khan

Dynamic Scenario of Membrane Binding Process of Kalata B1

Wanapinun Nawae, Supa Hannongbua, Marasri Ruengjitchatchawalya

Effect of Gold Nanoparticle on Structure and Fluidity of Lipid Membrane

Anil R. Mhashal, Sudip Roy

CFS-1686 Causes Cell Cycle Arrest at Intra-S Phase by Interference of Interaction of Topoisomerase 1 with DNA

Ru-Wei Lin, Chia-Ning Yang, [ ... ], Chihuei Wang

Force Transduction and Lipid Binding in MscL: A Continuum-Molecular Approach

Juan M. Vanegas, Marino Arroyo

Interface Matters: The Stiffness Route to Stability of a Thermophilic Tetrameric Malate Dehydrogenase

Maria Kalimeri, Eric Girard, Dominique Madern, Fabio Sterpone

Coupled Protein Diffusion and Folding in the Cell

Minghao Guo, Hannah Gelman, Martin Gruebele

Interaction of Amyloid Inhibitor Proteins with Amyloid Beta Peptides: Insight from Molecular Dynamics Simulations

Payel Das, Seung-gu Kang, Sally Temple, Georges Belfort

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