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There are 30293 results for: content related to: Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

  1. Study of peptide conformation in terms of the ABEEM/MM method

    Journal of Computational Chemistry

    Volume 27, Issue 1, 15 January 2006, Pages: 1–10, Zhong-Zhi Yang and Qiang Zhang

    Version of Record online : 18 OCT 2005, DOI: 10.1002/jcc.20317

  2. Integrated Modeling Program, Applied Chemical Theory (IMPACT)

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1752–1780, Jay L. Banks, Hege S. Beard, Yixiang Cao, Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Y. Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio and Ronald M. Levy

    Version of Record online : 6 OCT 2005, DOI: 10.1002/jcc.20292

  3. Development of glycyl radical parameters for the OPLS?AA/L force field

    Journal of Computational Chemistry

    Volume 29, Issue 12, September 2008, Pages: 1999–2009, István Komáromi, Michael C. Owen, Richard F. Murphy and Sándor Lovas

    Version of Record online : 25 MAR 2008, DOI: 10.1002/jcc.20962

  4. An improved OPLS–AA force field for carbohydrates

    Journal of Computational Chemistry

    Volume 23, Issue 15, 30 November 2002, Pages: 1416–1429, D. Kony, W. Damm, S. Stoll and W. F. Van Gunsteren

    Version of Record online : 27 SEP 2002, DOI: 10.1002/jcc.10139

  5. Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ

    Journal of Computational Chemistry

    Volume 33, Issue 11, 30 April 2012, Pages: 1142–1151, Timothy H. Click, Sergei Y. Ponomarev and George A. Kaminski

    Version of Record online : 27 FEB 2012, DOI: 10.1002/jcc.22944

  6. Parameterization of OPLS–AA force field for the conformational analysis of macrocyclic polyketides

    Journal of Computational Chemistry

    Volume 23, Issue 10, 30 July 2002, Pages: 977–996, Kalju Kahn and Thomas C. Bruice

    Version of Record online : 20 MAY 2002, DOI: 10.1002/jcc.10051

  7. OPLS methods for the analysis of hyperspectral images—comparison with MCR-ALS

    Journal of Chemometrics

    Volume 28, Issue 8, August 2014, Pages: S687–S696, Melanie Dumarey, Beatriz Galindo-Prieto, Magnus Fransson, Mats Josefson and Johan Trygg

    Version of Record online : 8 MAY 2014, DOI: 10.1002/cem.2628

  8. Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all-atom force field and the surface generalized born solvent model

    Proteins: Structure, Function, and Bioinformatics

    Volume 48, Issue 2, 1 August 2002, Pages: 404–422, Anthony K. Felts, Emilio Gallicchio, Anders Wallqvist and Ronald M. Levy

    Version of Record online : 6 JUN 2002, DOI: 10.1002/prot.10171

  9. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

    Journal of Computational Chemistry

    Volume 25, Issue 6, 30 April 2004, Pages: 823–834, Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon and Dennis R. Salahub

    Version of Record online : 27 FEB 2004, DOI: 10.1002/jcc.20012

  10. Free energy surfaces of β-hairpin and α-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model

    Proteins: Structure, Function, and Bioinformatics

    Volume 56, Issue 2, 1 August 2004, Pages: 310–321, Anthony K. Felts, Yuichi Harano, Emilio Gallicchio and Ronald M. Levy

    Version of Record online : 14 MAY 2004, DOI: 10.1002/prot.20104

  11. CV-ANOVA for significance testing of PLS and OPLS® models

    Journal of Chemometrics

    Volume 22, Issue 11-12, November - December 2008, Pages: 594–600, Lennart Eriksson, Johan Trygg and Svante Wold

    Version of Record online : 12 NOV 2008, DOI: 10.1002/cem.1187

  12. Metabolite profiling of edible bird's nest using gas chromatography/mass spectrometry and liquid chromatography/mass spectrometry

    Rapid Communications in Mass Spectrometry

    Volume 28, Issue 12, 30 June 2014, Pages: 1387–1400, Yong Guan Chua, Bosco Chen Bloodworth, Lai Peng Leong and Sam Fong Yau Li

    Version of Record online : 5 MAY 2014, DOI: 10.1002/rcm.6914

  13. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1689–1700, William L. Jorgensen and Julian Tirado–Rives

    Version of Record online : 30 SEP 2005, DOI: 10.1002/jcc.20297

  14. Polymorphism of LMP2, TAP1, LMP7 and TAP2 in Brazilian Amerindians and Caucasoids: implications for the evolution of allelic and haplotypic diversity

    European Journal of Immunogenetics

    Volume 27, Issue 1, February 2000, Pages: 5–16, F. Rueda Faucz, C. Macagnan Probst and M. L. Petzl-Erler

    Version of Record online : 25 DEC 2001, DOI: 10.1046/j.1365-2370.2000.00186.x

  15. 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

  16. Towards a complete identification of orthogonal variation in multiple regression from a PLS1 modeling point of view: including OPLS by a change of orthogonal basis

    Journal of Chemometrics

    Volume 28, Issue 6, June 2014, Pages: 508–517, Ulf G. Indahl

    Version of Record online : 26 FEB 2014, DOI: 10.1002/cem.2608

  17. Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues

    Journal of Computational Chemistry

    Volume 28, Issue 3, February 2007, Pages: 689–697, Zhitao Xu, Harry H. Luo and D. Peter Tieleman

    Version of Record online : 28 DEC 2006, DOI: 10.1002/jcc.20560

  18. A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments

    Journal of Computational Chemistry

    Volume 21, Issue 16, December 2000, Pages: 1442–1457, R. B. Murphy, D. M. Philipp and R. A. Friesner

    Version of Record online : 14 NOV 2000, DOI: 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O

  19. PLS post-processing by similarity transformation (PLS + ST): a simple alternative to OPLS

    Journal of Chemometrics

    Volume 19, Issue 1, January 2005, Pages: 1–4, Rolf Ergon

    Version of Record online : 4 JUL 2005, DOI: 10.1002/cem.899

  20. Monte Carlo Studies of the Aqueous Hydration of cis- and trans- N- Methyl-Acetamide: Sensitivity of Results to Convergence and to Choice of Intermolecular Potential Functions

    Israel Journal of Chemistry

    Volume 27, Issue 2, 1986, Pages: 163–172, M. Mezei, S. W. Harrison, G. Ravishanker and D. L. Beveridge

    Version of Record online : 21 NOV 2013, DOI: 10.1002/ijch.198600025