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There are 22749 results for: content related to: Conformational Search for the Protein Native State

  1. Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides

    Proteins: Structure, Function, and Bioinformatics

    Volume 78, Issue 2, 1 February 2010, Pages: 223–235, Hernán Stamati, Cecilia Clementi and Lydia E. Kavraki

    Version of Record online : 7 JUL 2009, DOI: 10.1002/prot.22526

  2. Replica state exchange metadynamics for improving the convergence of free energy estimates

    Journal of Computational Chemistry

    Volume 36, Issue 19, July 15, 2015, Pages: 1446–1455, Raimondas Galvelis and Yuji Sugita

    Version of Record online : 19 MAY 2015, DOI: 10.1002/jcc.23945

  3. Using probabilistic roadmaps in changing environments

    Computer Animation and Virtual Worlds

    Volume 25, Issue 1, January/February 2014, Pages: 17–31, Mika T. Rantanen and Martti Juhola

    Version of Record online : 18 JUN 2013, DOI: 10.1002/cav.1528

  4. You have free access to this content
    Enhanced molecular dynamics sampling of drug target conformations

    Biopolymers

    Volume 105, Issue 1, January 2016, Pages: 35–42, Isela G. Rodriguez-Bussey, Urmi Doshi and Donald Hamelberg

    Version of Record online : 26 OCT 2015, DOI: 10.1002/bip.22740

  5. You have full text access to this OnlineOpen article
    Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach

    ChemPhysChem

    Volume 16, Issue 15, October 26, 2015, Pages: 3233–3241, Dr. Kepa K. Burusco, Dr. Neil J. Bruce, Irfan Alibay and Dr. Richard A. Bryce

    Version of Record online : 29 SEP 2015, DOI: 10.1002/cphc.201500524

  6. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform

    Journal of Computational Chemistry

    Volume 37, Issue 6, March 5, 2016, Pages: 614–622, Xiangda Peng, Yuebin Zhang, Huiying Chu and Guohui Li

    Version of Record online : 23 OCT 2015, DOI: 10.1002/jcc.24227

  7. Multiscale enhanced sampling of intrinsically disordered protein conformations

    Journal of Computational Chemistry

    Volume 37, Issue 6, March 5, 2016, Pages: 550–557, Kuo Hao Lee and Jianhan Chen

    Version of Record online : 6 JUN 2015, DOI: 10.1002/jcc.23957

  8. Enhanced sampling simulations of DNA step parameters

    Journal of Computational Chemistry

    Volume 35, Issue 32, December 15, 2014, Pages: 2297–2304, Aleksandra Karolak and Arjan van der Vaart

    Version of Record online : 9 OCT 2014, DOI: 10.1002/jcc.23751

  9. ChemInform Abstract: A New Method for Fast and Accurate Derivation of Molecular Conformations.

    ChemInform

    Volume 33, Issue 21, May 28, 2002, Page: no, Ming Zhang and Lydia E. Kavraki

    Version of Record online : 21 MAY 2010, DOI: 10.1002/chin.200221207

  10. General trends of dihedral conformational transitions in a globular protein

    Proteins: Structure, Function, and Bioinformatics

    Volume 84, Issue 4, April 2016, Pages: 501–514, Yinglong Miao, Jerome Baudry, Jeremy C. Smith and J. Andrew McCammon

    Version of Record online : 15 FEB 2016, DOI: 10.1002/prot.24996

  11. Exploiting the potential energy landscape to sample free energy

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 5, Issue 3, May/June 2015, Pages: 273–289, Andrew J. Ballard, Stefano Martiniani, Jacob D. Stevenson, Sandeep Somani and David J. Wales

    Version of Record online : 20 MAR 2015, DOI: 10.1002/wcms.1217

  12. Development and application of enhanced sampling techniques to simulate the long-time scale dynamics of biomolecular systems

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 33–43, Justin Spiriti, Hiqmet Kamberaj and Arjan Van Der Vaart

    Version of Record online : 23 MAY 2011, DOI: 10.1002/qua.23139

  13. Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design

    Chemical Biology & Drug Design

    Volume 81, Issue 1, January 2013, Pages: 41–49, William Sinko, Steffen Lindert and J. Andrew McCammon

    Version of Record online : 17 DEC 2012, DOI: 10.1111/cbdd.12051

  14. A filter enhanced sampling and combinatorial scoring study for protein docking in CAPRI

    Proteins: Structure, Function, and Bioinformatics

    Volume 69, Issue 4, December 2007, Pages: 859–865, Xin Qi Gong, Shan Chang, Qing Hua Zhang, Chun Hua Li, Long Zhu Shen, Xiao Hui Ma, Ming Hui Wang, Bin Liu, Hong Qiu He, Wei Zu Chen and Cun Xin Wang

    Version of Record online : 5 SEP 2007, DOI: 10.1002/prot.21738

  15. Biologically enhanced sampling geometric docking and backbone flexibility treatment with multiconformational superposition

    Proteins: Structure, Function, and Bioinformatics

    Volume 60, Issue 2, 1 August 2005, Pages: 319–323, Xiao Hui Ma, Chun Hua Li, Long Zhu Shen, Xin Qi Gong, Wei Zu Chen and Cun Xin Wang

    Version of Record online : 24 JUN 2005, DOI: 10.1002/prot.20577

  16. How hot? Systematic convergence of the replica exchange method using multiple reservoirs

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 620–627, Jory Z. Ruscio, Nicolas L. Fawzi and Teresa Head-Gordon

    Version of Record online : 24 JUN 2009, DOI: 10.1002/jcc.21355

  17. Protein–Ligand Interactions: Computational Docking

    Standard Article

    eLS

    Ankur Dhanik and Lydia E Kavraki

    Published Online : 15 AUG 2012, DOI: 10.1002/9780470015902.a0004105.pub2

  18. A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors

    Angewandte Chemie International Edition

    Noureldin Saleh, Dr. Giorgio Saladino, Prof. Dr. Francesco L. Gervasio, Elke Haensele, Dr. Lee Banting, Dr. David C. Whitley, Prof. Dr. Jana Sopkova-de Oliveira Santos, Prof. Ronan Bureau and Prof. Dr. Timothy Clark

    Version of Record online : 17 MAY 2016, DOI: 10.1002/anie.201602729

  19. A roadmap to robot motion planning software development

    Computer Applications in Engineering Education

    Volume 18, Issue 4, December 2010, Pages: 651–660, Alexander Pérez and Jan Rosell

    Version of Record online : 23 FEB 2009, DOI: 10.1002/cae.20269

  20. Conformational diversity and ligand tunnels of mammalian cytochrome P450s

    Biotechnology and Applied Biochemistry

    Volume 60, Issue 1, January/February 2013, Pages: 134–145, Xiaofeng Yu, Vlad Cojocaru and Rebecca C. Wade

    Version of Record online : 17 FEB 2013, DOI: 10.1002/bab.1074