Search Results

There are 16232 results for: content related to: Capturing the energetics of water insertion in biological systems: The water flooding approach

  1. Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions

    Proteins: Structure, Function, and Bioinformatics

    Volume 78, Issue 7, 15 May 2010, Pages: 1705–1723, Nidhi Singh and Arieh Warshel

    Version of Record online : 14 JAN 2010, DOI: 10.1002/prot.22687

  2. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease

    Proteins: Structure, Function, and Bioinformatics

    Volume 39, Issue 4, 1 June 2000, Pages: 393–407, Yuk Yin Sham, Zhen Tao Chu, Holly Tao and Arieh Warshel

    Version of Record online : 11 MAY 2000, DOI: 10.1002/(SICI)1097-0134(20000601)39:4<393::AID-PROT120>3.0.CO;2-H

  3. Comparison of end-point continuum-solvation methods for the calculation of protein–ligand binding free energies

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 5, May 2012, Pages: 1326–1342, Samuel Genheden and Ulf Ryde

    Version of Record online : 13 FEB 2012, DOI: 10.1002/prot.24029

  4. Validating the vitality strategy for fighting drug resistance

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 4, April 2012, Pages: 1110–1122, Nidhi Singh, Maria P. Frushicheva and Arieh Warshel

    Version of Record online : 31 JAN 2012, DOI: 10.1002/prot.24012

  5. The barrier for proton transport in aquaporins as a challenge for electrostatic models: The role of protein relaxation in mutational calculations

    Proteins: Structure, Function, and Bioinformatics

    Volume 64, Issue 4, 1 September 2006, Pages: 829–844, Mitsunori Kato, Andrei V. Pisliakov and Arieh Warshel

    Version of Record online : 15 JUN 2006, DOI: 10.1002/prot.21012

  6. You have free access to this content
    On the origin of the electrostatic barrier for proton transport in aquaporin

    FEBS Letters

    Volume 570, Issue 1-3, July 16, 2004, Pages: 41–46, Anton Burykin and Arieh Warshel

    Version of Record online : 19 JUN 2004, DOI: 10.1016/j.febslet.2004.06.020

  7. You have free access to this content
    Multiscale simulations of protein landscapes: Using coarse-grained models as reference potentials to full explicit models

    Proteins: Structure, Function, and Bioinformatics

    Volume 78, Issue 5, April 2010, Pages: 1212–1227, Benjamin M. Messer, Maite Roca, Zhen T. Chu, Spyridon Vicatos, Alexandra Vardi Kilshtain and Arieh Warshel

    Version of Record online : 16 OCT 2009, DOI: 10.1002/prot.22640

  8. Why does the Ras switch “break” by oncogenic mutations?

    Proteins: Structure, Function, and Bioinformatics

    Volume 55, Issue 1, April 2004, Pages: 1–10, Avital Shurki and Arieh Warshel

    Version of Record online : 5 FEB 2004, DOI: 10.1002/prot.20004

  9. What are the dielectric “constants” of proteins and how to validate electrostatic models?

    Proteins: Structure, Function, and Bioinformatics

    Volume 44, Issue 4, 1 September 2001, Pages: 400–417, Claudia N. Schutz and Arieh Warshel

    Version of Record online : 19 JUL 2001, DOI: 10.1002/prot.1106

  10. Simulating electrostatic energies in proteins: Perspectives and some recent studies of pKas, redox, and other crucial functional properties

    Proteins: Structure, Function, and Bioinformatics

    Volume 79, Issue 12, December 2011, Pages: 3469–3484, Arieh Warshel and Anatoly Dryga

    Version of Record online : 9 SEP 2011, DOI: 10.1002/prot.23125

  11. You have free access to this content
    Uganda’s Civil War and the Politics of ICC Intervention

    Ethics & International Affairs

    Volume 21, Issue 2, Summer 2007, Pages: 179–198, Adam Branch

    Version of Record online : 12 JUN 2007, DOI: 10.1111/j.1747-7093.2007.00069.x

  12. The low barrier hydrogen bond (LBHB) proposal revisited: The case of the Asp ··· His pair in serine proteases

    Proteins: Structure, Function, and Bioinformatics

    Volume 55, Issue 3, 15 May 2004, Pages: 711–723, Claudia N. Schutz and Arieh Warshel

    Version of Record online : 1 APR 2004, DOI: 10.1002/prot.20096

  13. Trusting Former Rebels: An Experimental Approach to Understanding Reintegration After Civil War

    The Economic Journal

    Michal Bauer, Nathan Fiala and Ian Levely

    Version of Record online : 16 AUG 2017, DOI: 10.1111/ecoj.12503

  14. Optimizing pKA computation in proteins with pH adapted conformations

    Proteins: Structure, Function, and Bioinformatics

    Volume 71, Issue 3, 15 May 2008, Pages: 1335–1348, Gernot Kieseritzky and Ernst-Walter Knapp

    Version of Record online : 3 DEC 2007, DOI: 10.1002/prot.21820

  15. You have full text access to this OnlineOpen article
    Historical land-use and landscape change in southern Sweden and implications for present and future biodiversity

    Ecology and Evolution

    Volume 4, Issue 18, September 2014, Pages: 3555–3570, Qiao-Yu Cui, Marie-José Gaillard, Geoffrey Lemdahl, Li Stenberg, Shinya Sugita and Ganna Zernova

    Version of Record online : 1 SEP 2014, DOI: 10.1002/ece3.1198

  16. Electrostatics of Proteins: Principles, Models and Applications

    Standard Article

    Protein Science Encyclopedia

    Sonja Braun-Sand and Arieh Warshel

    Published Online : 15 MAR 2008, DOI: 10.1002/9783527610754.sf13

  17. Effective approach for calculations of absolute stability of proteins using focused dielectric constants

    Proteins: Structure, Function, and Bioinformatics

    Volume 77, Issue 3, 15 November 2009, Pages: 670–684, Spyridon Vicatos, Maite Roca and Arieh Warshel

    Version of Record online : 18 MAY 2009, DOI: 10.1002/prot.22481

  18. Simulations of ion current in realistic models of ion channels: The KcsA potassium channel

    Proteins: Structure, Function, and Bioinformatics

    Volume 47, Issue 3, 15 May 2002, Pages: 265–280, A. Burykin, C. N. Schutz, J. Villá and A. Warshel

    Version of Record online : 25 MAR 2002, DOI: 10.1002/prot.10106

  19. Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein–ligand complexes

    Proteins: Structure, Function, and Bioinformatics

    Volume 65, Issue 2, 1 November 2006, Pages: 424–437, Paul Czodrowski, Ingo Dramburg, Christoph A. Sotriffer and Gerhard Klebe

    Version of Record online : 22 AUG 2006, DOI: 10.1002/prot.21110

  20. A computational analysis of the binding affinities of FKBP12 inhibitors using the MM-PB/SA method

    Proteins: Structure, Function, and Bioinformatics

    Volume 64, Issue 4, 1 September 2006, Pages: 1058–1068, Yong Xu and Renxiao Wang

    Version of Record online : 12 JUL 2006, DOI: 10.1002/prot.21044