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Computational chemistry

Molecular Dynamics Simulation Reveals Insights into the Mechanism of Unfolding by the A130T/V Mutations within the MID1 Zinc-Binding Bbox1 Domain

Yunjie Zhao, Chen Zeng, Michael A. Massiah

First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

Xuan L. Liu, Thomas Gheno, [ ... ], Zi-Kui Liu

A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations

Brian J. Bennion, Sebnem G. Essiz, [ ... ], Felice C. Lightstone

Structural and Functional Roles of Glycosylation in Fungal Laccase from Lentinus sp.

Manuel Maestre-Reyna, Wei-Chun Liu, [ ... ], Lie-Fen Shyur

Crystal Structure of the FLT3 Kinase Domain Bound to the Inhibitor Quizartinib (AC220)

Julie A. Zorn, Qi Wang, [ ... ], John Kuriyan

Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives

Szymon Ulenberg, Mariusz Belka, [ ... ], Tomasz Bączek

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

An S188V Mutation Alters Substrate Specificity of Non-Stereospecific α-Haloalkanoic Acid Dehalogenase E (DehE)

Azzmer Azzar Abdul Hamid, Tengku Haziyamin Tengku Abdul Hamid, [ ... ], Fahrul Huyop

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

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

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