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There are 34747 results for: content related to: Efficient free energy calculations on small molecule host-guest systems—A combined linear interaction energy/one-step perturbation approach

  1. Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1303–1319, Stefan Bruckner and Stefan Boresch

    Version of Record online : 31 DEC 2010, DOI: 10.1002/jcc.21713

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    Simulation of the activation of α-chymotrypsin: Analysis of the pathway and role of the propeptide

    Protein Science

    Volume 13, Issue 12, December 2004, Pages: 3139–3150, Janka Mátrai, Gert Verheyden, Peter Krüger and Yves Engelborghs

    Version of Record online : 1 JAN 2009, DOI: 10.1110/ps.04825004

  3. Mapping of arterial transit time by intravascular signal selection

    NMR in Biomedicine

    Volume 27, Issue 5, May 2014, Pages: 594–609, Toralf Mildner, Karsten Müller, Stefan Hetzer, Robert Trampel, Wolfgang Driesel and Harald E. Möller

    Version of Record online : 9 MAR 2014, DOI: 10.1002/nbm.3098

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    Effects of 3-D clouds on atmospheric transmission of solar radiation: Cloud type dependencies inferred from A-train satellite data

    Journal of Geophysical Research: Atmospheres

    Volume 119, Issue 2, 27 January 2014, Pages: 943–963, Seung-Hee Ham, Seiji Kato, Howard W. Barker, Fred G. Rose and Sunny Sun-Mack

    Version of Record online : 29 JAN 2014, DOI: 10.1002/2013JD020683

  5. Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

    Journal of Computational Chemistry

    Volume 27, Issue 13, October 2006, Pages: 1494–1504, Haibo Yu, Daan P. Geerke, Haiyan Liu and Wilfred F. van Gunsteren

    Version of Record online : 12 JUL 2006, DOI: 10.1002/jcc.20429

  6. Prediction of the energy dissipation rate in ductile crack propagation

    Fatigue & Fracture of Engineering Materials & Structures

    Volume 26, Issue 1, January 2003, Pages: 67–77, A. G. ATKINS, Z. CHEN and B. COTTERELL

    Version of Record online : 17 DEC 2002, DOI: 10.1046/j.1460-2695.2003.00599.x

  7. Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2822–2835, Giovanni Micera and Eugenio Garribba

    Version of Record online : 6 JUL 2011, DOI: 10.1002/jcc.21862

  8. Calculation of affinities of peptides for proteins

    Journal of Computational Chemistry

    Volume 25, Issue 3, February 2004, Pages: 393–411, Serena Donnini and André H. Juffer

    Version of Record online : 17 DEC 2003, DOI: 10.1002/jcc.10387

  9. Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

    Journal of Computational Chemistry

    Volume 30, Issue 11, August 2009, Pages: 1701–1711, Dian Jiao, Jiajing Zhang, Robert E. Duke, Guohui Li, Michael J. Schnieders and Pengyu Ren

    Version of Record online : 27 APR 2009, DOI: 10.1002/jcc.21268

  10. Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2187–2209, Dadi Dai, Hongjun Xiang and Myung-Hwan Whangbo

    Version of Record online : 16 MAY 2008, DOI: 10.1002/jcc.21011

  11. Electron localization and delocalization indices for solids

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2064–2076, Alexey I. Baranov and Miroslav Kohout

    Version of Record online : 29 APR 2011, DOI: 10.1002/jcc.21784

  12. Comparison of relative cerebral blood flow maps using pseudo-continuous arterial spin labeling and single photon emission computed tomography

    NMR in Biomedicine

    Volume 25, Issue 5, May 2012, Pages: 779–786, Peiying Liu, Jinsoo Uh, Michael D. Devous, Bryon Adinoff and Hanzhang Lu

    Version of Record online : 2 DEC 2011, DOI: 10.1002/nbm.1792

  13. Measurement of absolute arterial cerebral blood volume in human brain without using a contrast agent

    NMR in Biomedicine

    Volume 24, Issue 10, December 2011, Pages: 1313–1325, Jun Hua, Qin Qin, James J. Pekar and Peter C. M. van Zijl

    Version of Record online : 24 MAY 2011, DOI: 10.1002/nbm.1693

  14. The 5200-Å flux depression of chemically peculiar stars – II. The cool chemically peculiar and λ Bootis stars

    Monthly Notices of the Royal Astronomical Society

    Volume 352, Issue 3, August 2004, Pages: 863–876, F. Kupka, E. Paunzen, I. Kh. Iliev and H. M. Maitzen

    Version of Record online : 25 JUN 2004, DOI: 10.1111/j.1365-2966.2004.07977.x

  15. New magnetic chemically peculiar stars

    Monthly Notices of the Royal Astronomical Society

    Volume 372, Issue 4, November 2006, Pages: 1804–1828, D. O. Kudryavtsev, I. I. Romanyuk, V. G. Elkin and E. Paunzen

    Version of Record online : 5 OCT 2006, DOI: 10.1111/j.1365-2966.2006.10994.x

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    In vivo hadamard encoded continuous arterial spin labeling (H-CASL)

    Magnetic Resonance in Medicine

    Volume 63, Issue 4, May 2010, Pages: 1111–1118, Jack A. Wells, Mark F. Lythgoe, David G. Gadian, Roger J. Ordidge and David L. Thomas

    Version of Record online : 29 MAR 2010, DOI: 10.1002/mrm.22266

  17. Fuzzy Generalized Prioritized Weighted Average Operator and its Application to Multiple Attribute Decision Making

    International Journal of Intelligent Systems

    Volume 29, Issue 1, January 2014, Pages: 26–49, Rajkumar Verma and Bhu Dev Sharma

    Version of Record online : 28 OCT 2013, DOI: 10.1002/int.21626

  18. Polymer Vesicles

    Standard Article

    Encyclopedia of Polymer Science and Technology

    Stephan Förster and Kwe Borchert

    Published Online : 15 APR 2005, DOI: 10.1002/0471440264.pst517

  19. Near-Optimal Reconfiguration and Maintenance of Close Spacecraft Formations

    Annals of the New York Academy of Sciences

    Volume 1017, Issue 1, May 2004, Pages: 158–176, T A LOVELL and S G TRAGESSER

    Version of Record online : 12 JAN 2006, DOI: 10.1196/annals.1311.010

  20. Determination of fracture mechanics parameters by measurements of local displacements due to crack length increment

    Fatigue & Fracture of Engineering Materials & Structures

    Volume 37, Issue 12, December 2014, Pages: 1306–1318, Y. G. Matvienko, V. S. Pisarev, S. I. Eleonsky and A. V. Chernov

    Version of Record online : 12 MAY 2014, DOI: 10.1111/ffe.12195