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Biochemical simulations

An Efficient Algorithm to Perform Local Concerted Movements of a Chain Molecule

Stefano Zamuner, Alex Rodriguez, Flavio Seno, Antonio Trovato

The Dynamic Conformational Cycle of the Group I Chaperonin C-Termini Revealed via Molecular Dynamics Simulation

Kevin M. Dalton, Judith Frydman, Vijay S. Pande

An In Silico Insight into Novel Therapeutic Interaction of LTNF Peptide-LT10 and Design of Structure Based Peptidomimetics for Putative Anti-Diabetic Activity

Sonali Gopichand Chavan, Deepti Dileep Deobagkar

Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins

Montserrat Barbany, Tim Meyer, [ ... ], Xavier de la Cruz

Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis

Leandro Martínez

Effect of Receptor Dimerization on Membrane Lipid Raft Structure Continuously Quantified on Single Cells by Camera Based Fluorescence Correlation Spectroscopy

Heng Huang, M. Fethullah Simsek, Weixiang Jin, Arnd Pralle

Structural Models of Zebrafish (Danio rerio) NOD1 and NOD2 NACHT Domains Suggest Differential ATP Binding Orientations: Insights from Computational Modeling, Docking and Molecular Dynamics Simulations

Jitendra Maharana, Bikash Ranjan Sahoo, [ ... ], Bijay Kumar Behera

Comparing Molecular Dynamics Force Fields in the Essential Subspace

Fernando Martín-García, Elena Papaleo, [ ... ], Kresten Lindorff-Larsen

New Insights on the Mechanism of the K⁺-Independent Activity of Crenarchaeota Pyruvate Kinases

Gustavo De la Vega-Ruíz, Lenin Domínguez-Ramírez, [ ... ], Leticia Ramírez-Silva

Integrating Solid-State NMR and Computational Modeling to Investigate the Structure and Dynamics of Membrane-Associated Ghrelin

Gerrit Vortmeier, Stephanie H. DeLuca, [ ... ], Daniel Huster

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

Lanlan Li, Qianqian Wang, [ ... ], Huanxiang Liu

A Model of Lipid-Free Apolipoprotein A-I Revealed by Iterative Molecular Dynamics Simulation

Xing Zhang, Dongsheng Lei, [ ... ], Shengli Zhang

Structure, Dynamics, and Interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 Examined by Molecular Modeling, Simulation, and Electrostatic Studies

Isha Bhutani, Saurabh Loharch, [ ... ], Raman Parkesh

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