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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, Jordan R. Willis, Alberto Cisneros III, James E. Crowe Jr, Jens Meiler

published 16 May 2016

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

Vivek Kumar, M. Elizabeth Sobhia

published 14 Dec 2015

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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, Julia Witkowska, Emilia Sikorska, Małgorzata Giżyńska, Agnieszka Belczyk-Ciesielska, Maria E. Gaczynska, Elżbieta Jankowska

published 17 Nov 2015

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

Linchen Gong, Xin Zhou, Zhongcan Ouyang

published 11 May 2015

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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, Abu Tariq, Imthyaz Ahmad Khan, Hoong-Kun Fun, Mohd Mustaqim Rosli

published 23 Mar 2015

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

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

published 30 Dec 2014

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

Shivendra Pandey, Daniel Johnson, Ryan Kaplan, Joseph Klobusicky, Govind Menon, David H. Gracias

published 09 Oct 2014

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

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

published 06 Oct 2014

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Evaluation of Protein Dihedral Angle Prediction Methods

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

published 28 Aug 2014

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

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

published 10 Jul 2014

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Bayesian Weighting of Statistical Potentials in NMR Structure Calculation

Martin Mechelke, Michael Habeck

published 23 Jun 2014

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

Ralf C. Kling, Nuska Tschammer, Harald Lanig, Timothy Clark, Peter Gmeiner

published 16 Jun 2014

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

Srinivasaraghavan Kannan, Martin Zacharias

published 07 Feb 2014

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