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There are 3587 results for: content related to: Partial atomic charges and their impact on the free energy of solvation

  1. PH responsive polypeptide based polymeric micelles for anticancer drug delivery

    Journal of Biomedical Materials Research Part A

    Volume 103, Issue 9, September 2015, Pages: 3045–3053, Dongping Zhao, Bingqiang Li, Jiaming Han, Yue Yang, Xinchen Zhang and Guolin Wu

    Article first published online : 14 MAR 2015, DOI: 10.1002/jbm.a.35434

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    Isolation and molecular characterization of a novel d-hydantoinase from Jannaschia sp. CCS1

    FEBS Journal

    Volume 276, Issue 13, July 2009, Pages: 3575–3588, Yuanheng Cai, Peter Trodler, Shimin Jiang, Weiwen Zhang, Yan Wu, Yinhua Lu, Sheng Yang and Weihong Jiang

    Article first published online : 20 MAY 2009, DOI: 10.1111/j.1742-4658.2009.07077.x

  3. Molecular dynamics simulations demonstrate the regulation of DNA-DNA attraction by H4 histone tail acetylations and mutations


    Volume 101, Issue 10, October 2014, Pages: 1051–1064, Nikolay Korolev, Hang Yu, Alexander P. Lyubartsev and Lars Nordenskiöld

    Article first published online : 23 JUL 2014, DOI: 10.1002/bip.22499

  4. Accuracy of free energies of hydration using CM1 and CM3 atomic charges

    Journal of Computational Chemistry

    Volume 25, Issue 11, August 2004, Pages: 1322–1332, Marina Udier–Blagović, Patricia Morales De Tirado, Shoshannah A. Pearlman and William L. Jorgensen

    Article first published online : 18 MAY 2004, DOI: 10.1002/jcc.20059

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    Volume change associated with formation and dissociation of hydrate in sediment

    Geochemistry, Geophysics, Geosystems

    Volume 11, Issue 3, March 2010, J. Y. Lee, J. Carlos Santamarina and C. Ruppel

    Article first published online : 11 MAR 2010, DOI: 10.1029/2009GC002667

  6. Crystal Structures of BapA Complexes with β-Lactam-Derived Inhibitors Illustrate Substrate Specificity and Enantioselectivity of β-Aminopeptidases


    Volume 13, Issue 14, September 24, 2012, Pages: 2137–2145, Dr. Tobias Heck, Dr. Tobias Merz, Artur Reimer, Prof. Dr. Dieter Seebach, Dr. Daniel Rentsch, Dr. Christophe Briand, Prof. Dr. Markus G. Grütter, Dr. Hans-Peter E. Kohler and Dr. Birgit Geueke

    Article first published online : 7 SEP 2012, DOI: 10.1002/cbic.201200393

  7. Increasing the hydrolysis constant of the reactive site upon introduction of an engineered Cys14[BOND]Cys39 bond into the ovomucoid third domain from silver pheasant

    Journal of Peptide Science

    Volume 17, Issue 8, August 2011, Pages: 595–600, Hikaru Hemmi, Takashi Kumazaki, Shuichi Kojima, Takuya Yoshida, Tadayasu Ohkubo, Hideyoshi Yokosawa, Kin-ichiro Miura and Yuji Kobayashi

    Article first published online : 6 JUN 2011, DOI: 10.1002/psc.1381

  8. Modification of the CHARMM force field for DMPC lipid bilayer

    Journal of Computational Chemistry

    Volume 29, Issue 14, 15 November 2008, Pages: 2359–2369, Carl-Johan Högberg, Alexei M. Nikitin and Alexander P. Lyubartsev

    Article first published online : 29 MAY 2008, DOI: 10.1002/jcc.20974

  9. Light-driven Hydrogen Production by a Hybrid Complex of a [NiFe]-Hydrogenase and the Cyanobacterial Photosystem I

    Photochemistry and Photobiology

    Volume 82, Issue 3, May 2006, Pages: 676–682, Masaki Ihara, Hirofumi Nishihara, Ki-Seok Yoon, Oliver Lenz, Bärbel Friedrich, Hitoshi Nakamoto, Kouji Kojima, Daisuke Honma, Toshiaki Kamachi and Ichiro Okura

    Article first published online : 30 APR 2007, DOI: 10.1562/2006-01-16-RA-778

  10. Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2836–2842, Jonah Z. Vilseck, Somisetti V. Sambasivarao and Orlando Acevedo

    Article first published online : 5 JUL 2011, DOI: 10.1002/jcc.21863

  11. Calculation of Canonical Properties and Excited States by Path Integral Numerical Methods

    Contributions to Plasma Physics

    Volume 51, Issue 4, May 2011, Pages: 382–385, P. N. Vorontsov-Velyaminov, M. A. Voznesenskiy, E. A. Polyakov and A. P. Lyubartsev

    Article first published online : 4 MAY 2010, DOI: 10.1002/ctpp.201010112

  12. Three different [NiFe] hydrogenases confer metabolic flexibility in the obligate aerobe Mycobacterium smegmatis

    Environmental Microbiology

    Volume 16, Issue 1, January 2014, Pages: 318–330, Michael Berney, Chris Greening, Kiel Hards, Desmond Collins and Gregory M. Cook

    Article first published online : 25 NOV 2013, DOI: 10.1111/1462-2920.12320

  13. Calculation of Canonical Properties of a Quantum System by Path Integral Numerical Methods

    Contributions to Plasma Physics

    Volume 53, Issue 4-5, May 2013, Pages: 270–275, M. A. Voznesenskiy and P. N. Vorontsov-Velyaminov

    Article first published online : 14 MAY 2013, DOI: 10.1002/ctpp.201200092

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    Parametric study of the physical properties of hydrate-bearing sand, silt, and clay sediments: 2. Small-strain mechanical properties

    Journal of Geophysical Research: Solid Earth (1978–2012)

    Volume 115, Issue B11, November 2010, J. Y. Lee, F. M. Francisca, J. C. Santamarina and C. Ruppel

    Article first published online : 9 NOV 2010, DOI: 10.1029/2009JB006670

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    How Salmonella oxidises H2 under aerobic conditions

    FEBS Letters

    Volume 586, Issue 5, March 09, 2012, Pages: 536–544, Alison Parkin, Lisa Bowman, Maxie M. Roessler, Rosalind A. Davies, Tracy Palmer, Fraser A. Armstrong and Frank Sargent

    Article first published online : 5 AUG 2011, DOI: 10.1016/j.febslet.2011.07.044

  16. Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs


    Volume 16, Issue 8, June 8, 2015, Pages: 1739–1749, Martin Zachmann, Dr. Gerald Mathias and Prof. Dr. Iris Antes

    Article first published online : 27 MAR 2015, DOI: 10.1002/cphc.201402861

  17. The role of Drosophila hyperplastic discs gene in spermatogenesis

    Cell Biology International

    Volume 34, Issue 10, October 2010, Pages: 991–996, Julia A. Pertceva, Natalia V. Dorogova, Elena U. Bolobolova, Olga O. Nerusheva, Svetlana A. Fedorova and Leonid V. Omelyanchuk

    Article first published online : 2 JAN 2013, DOI: 10.1042/CBI20100105

  18. Electrophilic Addition to Alkenes: The Relation between Reactivity and Enthalpy of Hydrogenation: Regioselectivity is Determined by the Stability of the Two Conceivable Products

    Chemistry - A European Journal

    Volume 21, Issue 29, July 13, 2015, Pages: 10348–10361, Prof. Dr. Wayne F. K. Schnatter, Prof. Dr. Donald W. Rogers and Prof. Dr. Andreas A. Zavitsas

    Article first published online : 8 MAY 2015, DOI: 10.1002/chem.201500314

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    Evolution of nucleotide sequences and expression patterns of hydrophobin genes in the ectomycorrhizal fungus Paxillus involutus

    New Phytologist

    Volume 174, Issue 2, April 2007, Pages: 399–411, Balaji Rajashekar, Peter Samson, Tomas Johansson and Anders Tunlid

    Article first published online : 22 FEB 2007, DOI: 10.1111/j.1469-8137.2007.02022.x

  20. Comparison of two simulation methods to compute solvation free energies and partition coefficients

    Journal of Computational Chemistry

    Volume 34, Issue 4, 5 February 2013, Pages: 284–293, Li Yang, Alauddin Ahmed and Stanley I. Sandler

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23127