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Dihedral angles

Improving Loop Modeling of the Antibody Complementarity-Determining Region 3 Using Knowledge-Based Restraints

Jessica A. Finn, Julia Koehler Leman, [ ... ], Jens Meiler

Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA

Vivek Kumar, M. Elizabeth Sobhia

Interplay between Structure and Charge as a Key to Allosteric Modulation of Human 20S Proteasome by the Basic Fragment of HIV-1 Tat Protein

Przemysław Karpowicz, Paweł A. Osmulski, [ ... ], Elżbieta Jankowska

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

Synthesis, Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study

Omar bin Shawkataly, Chin-Ping Goh, [ ... ], Mohd Mustaqim Rosli

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

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

Self-Assembly of Mesoscale Isomers: The Role of Pathways and Degrees of Freedom

Shivendra Pandey, Daniel Johnson, [ ... ], David H. Gracias

The Effect of Tensile Stress on the Conformational Free Energy Landscape of Disulfide Bonds

Padmesh Anjukandi, Przemyslaw Dopieralski, Jordi Ribas–Arino, Dominik Marx

Evaluation of Protein Dihedral Angle Prediction Methods

Harinder Singh, Sandeep Singh, Gajendra P. S. Raghava

Insights into the Interactions between Maleimide Derivates and GSK3β Combining Molecular Docking and QSAR

Luisa Quesada-Romero, Karel Mena-Ulecia, William Tiznado, Julio Caballero

Bayesian Weighting of Statistical Potentials in NMR Structure Calculation

Martin Mechelke, Michael Habeck

Active-State Model of a Dopamine D₂ Receptor - Gα_i Complex Stabilized by Aripiprazole-Type Partial Agonists

Ralf C. Kling, Nuska Tschammer, [ ... ], Peter Gmeiner

Role of Tryptophan Side Chain Dynamics on the Trp-Cage Mini-Protein Folding Studied by Molecular Dynamics Simulations

Srinivasaraghavan Kannan, Martin Zacharias

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