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There are 31370 results for: content related to: A numerically stable restrained electrostatic potential charge fitting method

  1. Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions

    Journal of Computational Chemistry

    Volume 36, Issue 27, October 15, 2015, Pages: 2064–2074, Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives and William L. Jorgensen

    Version of Record online : 27 AUG 2015, DOI: 10.1002/jcc.24045

  2. The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

    ChemPhysChem

    Volume 16, Issue 15, October 26, 2015, Pages: 3278–3289, Arun Kumar Somavarapu and Prof. Kasper P. Kepp

    Version of Record online : 19 AUG 2015, DOI: 10.1002/cphc.201500415

  3. Force field development for organic molecules: Modifying dihedral and 1–n pair interaction parameters

    Journal of Computational Chemistry

    Volume 36, Issue 6, March 5, 2015, Pages: 376–384, Siyan Chen, Shasha Yi, Wenmei Gao, Chuncheng Zuo and Zhonghan Hu

    Version of Record online : 8 DEC 2014, DOI: 10.1002/jcc.23808

  4. Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

    Journal of Computational Chemistry

    Volume 36, Issue 28, October 30, 2015, Pages: 2114–2124, Samuel Genheden, Ulf Ryde and Pär Söderhjelm

    Version of Record online : 17 AUG 2015, DOI: 10.1002/jcc.24048

  5. A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1271–1282, Yao Wu, Xiaodong Dai, Niu Huang and Lifeng Zhao

    Version of Record online : 19 FEB 2013, DOI: 10.1002/jcc.23249

  6. Electrostatic polarization is critical for the strong binding in streptavidin-biotin system

    Journal of Computational Chemistry

    Volume 33, Issue 15, 5 June 2012, Pages: 1374–1382, Ye Mei, Yong L. Li, Juan Zeng and John Z. H. Zhang

    Version of Record online : 30 MAR 2012, DOI: 10.1002/jcc.22970

  7. An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

    Journal of Computational Chemistry

    Volume 33, Issue 10, 15 April 2012, Pages: 1055–1067, Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto and Giacomo Prampolini

    Version of Record online : 16 FEB 2012, DOI: 10.1002/jcc.22937

  8. Carbohydrate force fields

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 652–697, B. Lachele Foley, Matthew B. Tessier and Robert J. Woods

    Version of Record online : 31 OCT 2011, DOI: 10.1002/wcms.89

  9. Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide

    Journal of Computational Chemistry

    Volume 20, Issue 14, 15 November 1999, Pages: 1468–1494, Dean M. Philipp and Richard A. Friesner

    Version of Record online : 8 OCT 1999, DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1468::AID-JCC2>3.0.CO;2-0

  10. Force field-dependant structural divergence revealed during long time simulations of Calbindin d9k

    Journal of Computational Chemistry

    Volume 31, Issue 9, 15 July 2010, Pages: 1864–1872, Elad Project, Esther Nachliel and Menachem Gutman

    Version of Record online : 23 DEC 2009, DOI: 10.1002/jcc.21473

  11. You have full text access to this OnlineOpen article
    Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

    Proteins: Structure, Function, and Bioinformatics

    Volume 82, Issue 2, February 2014, Pages: 195–215, Abil E. Aliev, Martin Kulke, Harmeet S. Khaneja, Vijay Chudasama, Tom D. Sheppard and Rachel M. Lanigan

    Version of Record online : 17 SEP 2013, DOI: 10.1002/prot.24350

  12. You have full text access to this OnlineOpen article
    Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1589–1600, Martin A. Olsson, Pär Söderhjelm and Ulf Ryde

    Version of Record online : 27 APR 2016, DOI: 10.1002/jcc.24375

  13. A minimal implementation of the AMBER–GAUSSIAN interface for ab initio QM/MM-MD simulation

    Journal of Computational Chemistry

    Volume 32, Issue 5, 15 April 2011, Pages: 932–942, Takuya Okamoto, Kenta Yamada, Yoshiyuki Koyano, Toshio Asada, Nobuaki Koga and Masataka Nagaoka

    Version of Record online : 14 OCT 2010, DOI: 10.1002/jcc.21678

  14. On the possibility of detecting tetraazatetrahedrane (N4) in liquid or solid nitrogen by Fourier transform Raman spectroscopy

    Journal of Raman Spectroscopy

    Volume 32, Issue 3, March 2001, Pages: 195–199, Henric Östmark, Olli Launila, Sara Wallin and Rolf Tryman

    Version of Record online : 9 MAR 2001, DOI: 10.1002/jrs.686

  15. Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2380–2388, Yingdi Jin, Erin R. Johnson, Xiangqian Hu, Weitao Yang and Hao Hu

    Version of Record online : 6 AUG 2013, DOI: 10.1002/jcc.23401

  16. A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters

    Journal of Computational Chemistry

    Volume 38, Issue 16, June 15, 2017, Pages: 1389–1409, Sudipta Kumar Sinha, Mohit Mehta and Sandeep Patel

    Version of Record online : 26 APR 2017, DOI: 10.1002/jcc.24789

  17. Exploring Actinide Materials Through Synchrotron Radiation Techniques

    Advanced Materials

    Volume 26, Issue 46, December 10, 2014, Pages: 7807–7848, Wei-Qun Shi, Li-Yong Yuan, Cong-Zhi Wang, Lin Wang, Lei Mei, Cheng-Liang Xiao, Li Zhang, Zi-Jie Li, Yu-Liang Zhao and Zhi-Fang Chai

    Version of Record online : 28 AUG 2014, DOI: 10.1002/adma.201304323

  18. A QM–MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems

    Journal of Computational Chemistry

    Volume 24, Issue 10, 30 July 2003, Pages: 1240–1249, Markus J. Loferer, Hannes H. Loeffler and Klaus R. Liedl

    Version of Record online : 9 JUN 2003, DOI: 10.1002/jcc.10283

  19. Protein Folding with the Parallel Replica Exchange Molecular Dynamics Method

    Parallel Computing for Bioinformatics and Computational Biology: Models, Enabling Technologies, and Case Studies

    Albert Y. Zomaya, Pages: 395–425, 2005

    Published Online : 9 JUN 2005, DOI: 10.1002/0471756504.ch17

  20. Curvature correction for microiterative optimizations with QM/MM electronic embedding

    Journal of Computational Chemistry

    Volume 33, Issue 12, 5 May 2012, Pages: 1197–1206, Tibor András Rokob and Lubomír Rulíšek

    Version of Record online : 17 FEB 2012, DOI: 10.1002/jcc.22951