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There are 11910 results for: content related to: SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems

  1. You have full text access to this OnlineOpen article
    Structure-guided forcefield optimization

    Proteins: Structure, Function, and Bioinformatics

    Volume 79, Issue 6, June 2011, Pages: 1898–1909, Yifan Song, Michael Tyka, Andrew Leaver-Fay, James Thompson and David Baker

    Version of Record online : 12 APR 2011, DOI: 10.1002/prot.23013

  2. Development and use of an atomistic CHARMM-based forcefield for peptoid simulation

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 360–370, Dina T. Mirijanian, Ranjan V. Mannige, Ronald N. Zuckermann and Stephen Whitelam

    Version of Record online : 29 NOV 2013, DOI: 10.1002/jcc.23478

  3. You have full text access to this OnlineOpen article
    FF12MC: A revised AMBER forcefield and new protein simulation protocol

    Proteins: Structure, Function, and Bioinformatics

    Volume 84, Issue 10, October 2016, Pages: 1490–1516, Yuan-Ping Pang

    Version of Record online : 21 JUL 2016, DOI: 10.1002/prot.25094

  4. GneimoSim: A modular internal coordinates molecular dynamics simulation package

    Journal of Computational Chemistry

    Volume 35, Issue 31, December 5, 2014, Pages: 2245–2255, Adrien B. Larsen, Jeffrey R. Wagner, Saugat Kandel, Romelia Salomon-Ferrer, Nagarajan Vaidehi and Abhinandan Jain

    Version of Record online : 26 SEP 2014, DOI: 10.1002/jcc.23743

  5. Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 130–149, Fabien Cailliez, Arnaud Bourasseau and Pascal Pernot

    Version of Record online : 25 OCT 2013, DOI: 10.1002/jcc.23475

  6. Do Anti-Bredt Natural Products Exist? Olefin Strain Energy as a Predictor of Isolability

    Angewandte Chemie International Edition

    Volume 54, Issue 36, September 1, 2015, Pages: 10608–10612, Dr. Elizabeth H. Krenske and Assoc. Prof. Craig M. Williams

    Version of Record online : 29 JUL 2015, DOI: 10.1002/anie.201503822

  7. Aten—An application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 639–648, T. G. A. Youngs

    Version of Record online : 24 JUN 2009, DOI: 10.1002/jcc.21359

  8. Molecular Dynamics of Pectin Extension

    Macromolecular Symposia

    Volume 252, Issue 1, May 2007, Pages: 140–148, Igor Neelov, David Adolf and Tom McLeish

    Version of Record online : 13 JUN 2007, DOI: 10.1002/masy.200750614

  9. Calculating Energies and Forces

    Atomistic Computer Simulations: A Practical Guide

    Veronika Brázdová, David R. Bowler, Pages: 91–103, 2013

    Published Online : 19 MAR 2013, DOI: 10.1002/9783527671816.ch7

  10. The possibility of using forward models for multi-limb coordination: Examination of models for grip–load force coupling in humans

    Electronics and Communications in Japan (Part III: Fundamental Electronic Science)

    Volume 87, Issue 11, November 2004, Pages: 44–56, Masaomi Ugata, Tomoe Kuroda, Hiroshi Imamizu, Toshinori Yoshioka, Yasuhiro Wada and Mitsuo Kawato

    Version of Record online : 21 MAY 2004, DOI: 10.1002/ecjc.20119

  11. Do Anti-Bredt Natural Products Exist? Olefin Strain Energy as a Predictor of Isolability

    Angewandte Chemie

    Volume 127, Issue 36, September 1, 2015, Pages: 10754–10758, Dr. Elizabeth H. Krenske and Assoc. Prof. Craig M. Williams

    Version of Record online : 29 JUL 2015, DOI: 10.1002/ange.201503822

  12. Docking of non-nucleoside inhibitors: Neotripterifordin and its derivatives to HIV-1 reverse transcriptase

    Proteins: Structure, Function, and Bioinformatics

    Volume 49, Issue 4, 1 December 2002, Pages: 529–542, Zhigang Zhou, Marcela Madrid and Jeffry D. Madura

    Version of Record online : 14 OCT 2002, DOI: 10.1002/prot.10233

  13. Absolute free energies estimated by combining precalculated molecular fragment libraries

    Journal of Computational Chemistry

    Volume 30, Issue 11, August 2009, Pages: 1680–1691, Xin Zhang, Artem B. Mamonov and Daniel M. Zuckerman

    Version of Record online : 5 JUN 2009, DOI: 10.1002/jcc.21337

  14. High resolution fast quantitative docking using fourier domain correlation techniques

    Proteins: Structure, Function, and Bioinformatics

    Volume 27, Issue 4, April 1997, Pages: 493–506, Nick S. Blom and Jurgen Sygusch

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-0134(199704)27:4<493::AID-PROT3>3.0.CO;2-C

  15. Rapid sampling of all-atom peptides using a library-based polymer-growth approach

    Journal of Computational Chemistry

    Volume 32, Issue 3, February 2011, Pages: 396–405, Artem B. Mamonov, Xin Zhang and Daniel M. Zuckerman

    Version of Record online : 23 AUG 2010, DOI: 10.1002/jcc.21626

  16. Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials

    Macromolecular Theory and Simulations

    Volume 9, Issue 6, July 2000, Pages: 293–327, Dieter Hofmann, Lydia Fritz, Jens Ulbrich, Claudia Schepers and Martin Böhning

    Version of Record online : 19 JUL 2000, DOI: 10.1002/1521-3919(20000701)9:6<293::AID-MATS293>3.0.CO;2-1

  17. You have free access to this content
    Developing adaptive QM/MM computer simulations for electrochemistry

    Journal of Computational Chemistry

    Volume 38, Issue 1, January 05, 2017, Pages: 51–58, Sebastian Dohm, Eckhard Spohr and Martin Korth

    Version of Record online : 28 OCT 2016, DOI: 10.1002/jcc.24513

  18. Improving hybrid statistical and physical forcefields through local structure enumeration

    Protein Science

    Volume 25, Issue 8, August 2016, Pages: 1525–1534, Patrick Conway and Frank DiMaio

    Version of Record online : 16 JUN 2016, DOI: 10.1002/pro.2956

  19. A Combined Computational and Experimental Approach for the Analysis of the Enantioselective Potential of a New Macrocyclic Receptor for N-Protected α-Amino Acids

    Chemistry - A European Journal

    Volume 13, Issue 9, March 16, 2007, Pages: 2717–2728, Andrea Ragusa, Joseph M. Hayes, Mark E. Light and Jeremy D. Kilburn

    Version of Record online : 2 JAN 2007, DOI: 10.1002/chem.200601289

  20. Template-free protein structure prediction and quality assessment with an all-atom free-energy model

    Proteins: Structure, Function, and Bioinformatics

    Volume 77, Issue 2, 1 November 2009, Pages: 330–341, Srinivasa Murthy Gopal, Konstantin Klenin and Wolfgang Wenzel

    Version of Record online : 31 MAR 2009, DOI: 10.1002/prot.22438