William C Swope

William C Swope

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William C Swope

William C Swope

Publications by authors named "William C Swope"

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Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family.

J Phys Chem B 2019 Feb 7;123(7):1696-1707. Epub 2019 Feb 7.

Dr. TJ Owens Gilroy Early College Academy , 5055 Santa Teresa Blvd , Gilroy , California 95020 , United States.

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http://dx.doi.org/10.1021/acs.jpcb.8b11568DOI Listing
February 2019

A QM/MM Derived Polarizable Water Model for Molecular Simulation.

Molecules 2018 Nov 29;23(12). Epub 2018 Nov 29.

AIMMS Division of Molecular Toxicology, Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, De Boelelaan 1108, 1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.3390/molecules23123131DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321318PMC
November 2018

Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers.

J Phys Chem B 2018 05 19;122(21):5356-5367. Epub 2018 Feb 19.

IBM Almaden Research Center, IBM Research , 650 Harry Road , San Jose , California 95120 , United States.

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http://dx.doi.org/10.1021/acs.jpcb.7b10539DOI Listing
May 2018

Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study.

J Phys Chem B 2017 04 28;121(13):2902-2918. Epub 2017 Mar 28.

IBM Almaden Research Center, IBM Research , 650 Harry Road, San Jose, California 95120, United States.

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http://dx.doi.org/10.1021/acs.jpcb.7b00865DOI Listing
April 2017

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

J Phys Chem B 2017 04 6;121(16):4023-4039. Epub 2017 Apr 6.

Department of Chemistry, Stanford University , Stanford, California 94305, United States.

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http://dx.doi.org/10.1021/acs.jpcb.7b02320DOI Listing
April 2017

Simulation and Experiments To Identify Factors Allowing Synthetic Control of Structural Features of Polymeric Nanoparticles.

J Phys Chem B 2016 08 21;120(30):7546-68. Epub 2016 Jul 21.

IBM Almaden Research Center , 650 Harry Road, San Jose, California 95120, United States.

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http://dx.doi.org/10.1021/acs.jpcb.6b03345DOI Listing
August 2016

Toward a Standard Protocol for Micelle Simulation.

J Phys Chem B 2016 07 9;120(26):6337-51. Epub 2016 May 9.

STFC Hartree Centre, SciTech Daresbury , Warrington, Cheshire WA4 4AD, U.K.

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http://dx.doi.org/10.1021/acs.jpcb.6b03075DOI Listing
July 2016

Role of hydrophilicity and length of diblock arms for determining star polymer physical properties.

J Phys Chem B 2015 Jan 25;119(3):944-57. Epub 2014 Sep 25.

Department of Chemical and Biomolecular Engineering, ‡Department of Chemistry, and §Department of Bioengineering, University of California Berkeley , Berkeley, California 94720, United States.

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http://dx.doi.org/10.1021/jp506203kDOI Listing
January 2015

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins.

J Chem Theory Comput 2014 Oct 18;10(10):4515-4534. Epub 2014 Sep 18.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University , 610 Taylor Road, Piscataway, New Jersey 08854-8066, United States.

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http://dx.doi.org/10.1021/ct500643cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196740PMC
October 2014

Personal observations: William C. Swope.

Authors:
William C Swope

J Phys Chem B 2014 Jun;118(24):6360-3

IBM Almaden Research Center.

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http://dx.doi.org/10.1021/jp502441bDOI Listing
June 2014

Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.

J Phys Chem B 2013 Feb 18;117(8):2328-38. Epub 2013 Feb 18.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers, the State University of New Jersey, 610 Taylor Road, Piscataway, New Jersey 08854-8066, United States.

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http://dx.doi.org/10.1021/jp311851rDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3622952PMC
February 2013

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study.

J Chem Theory Comput 2012 Oct 8;8(10):3733-49. Epub 2012 Jun 8.

IBM Research, IBM Almaden Research Center, San Jose, California 95120, United States.

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http://dx.doi.org/10.1021/ct300188eDOI Listing
October 2012

QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation.

J Chem Theory Comput 2012 Oct 27;8(10):3839-53. Epub 2012 Apr 27.

Leiden/Amsterdam Center for Drug Research, Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences, Faculty of Sciences, VU University Amsterdam , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.

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http://pubs.acs.org/doi/10.1021/ct300085z
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http://dx.doi.org/10.1021/ct300085zDOI Listing
October 2012

Toward biodegradable nanogel star polymers via organocatalytic ROP.

Chem Commun (Camb) 2012 Jun 16;48(49):6163-5. Epub 2012 May 16.

IBM Almaden Research Center, 650 Harry Road, San Jose, CA 95120, USA.

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http://dx.doi.org/10.1039/c2cc31406aDOI Listing
June 2012

Alchemical prediction of hydration free energies for SAMPL.

J Comput Aided Mol Des 2012 May 24;26(5):551-62. Epub 2011 Dec 24.

Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, LA 70148, USA.

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http://dx.doi.org/10.1007/s10822-011-9528-8DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3583515PMC
May 2012

Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures.

J Chem Phys 2011 Jun;134(24):244107

California Institute of Quantitative Biosciences (QB3), University of California, Berkeley, California 94720, USA.

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http://aip.scitation.org/doi/10.1063/1.3592152
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http://dx.doi.org/10.1063/1.3592152DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3143679PMC
June 2011

Reducing lambda repressor to the core.

J Phys Chem B 2011 Mar 14;115(9):2090-6. Epub 2011 Feb 14.

Department of Chemistry, University of Illinois, Urbana, Illinois 61801, USA.

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http://dx.doi.org/10.1021/jp110175xDOI Listing
March 2011

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.

J Phys Chem B 2010 Jul;114(26):8621-30

IBM Almaden Research Center, 650 Harry Road, San Jose, California 95120, USA.

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http://dx.doi.org/10.1021/jp911699pDOI Listing
July 2010

Comparison of computational approaches for predicting the effects of missense mutations on p53 function.

J Mol Graph Model 2009 Jun-Jul;27(8):978-82. Epub 2008 Dec 27.

Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA.

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http://dx.doi.org/10.1016/j.jmgm.2008.12.006DOI Listing
August 2009

Observation of noncooperative folding thermodynamics in simulations of 1BBL.

Biophys J 2008 Jun 7;94(12):4837-46. Epub 2008 Mar 7.

IBM Almaden Research Center, San Jose, California 95120, USA.

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http://dx.doi.org/10.1529/biophysj.107.123265DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2397362PMC
June 2008

Interfacial fluctuations of block copolymers: a coarse-grain molecular dynamics simulation study.

J Phys Chem B 2007 Dec 20;111(49):13734-42. Epub 2007 Nov 20.

IBM Almaden Research Center, 650 Harry Road, San Jose, California 95120, USA.

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http://dx.doi.org/10.1021/jp073347yDOI Listing
December 2007

Automatic discovery of metastable states for the construction of Markov models of macromolecular conformational dynamics.

J Chem Phys 2007 Apr;126(15):155101

Graduate Group in Biophysics, University of California-San Francisco, San Francisco, CA 94143, USA.

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http://dx.doi.org/10.1063/1.2714538DOI Listing
April 2007

Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations.

J Chem Theory Comput 2007 Jan;3(1):26-41

Graduate Group in Biophysics and Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94143, IBM Almaden Research Center, 650 Harry Road, San Jose, California 95120, and Department of Chemistry, College of Natural Sciences, Seoul National University, Gwanak-gu, Shillim-dong, san 56-1 Seoul 151-747, Republic of Korea.

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http://dx.doi.org/10.1021/ct0502864DOI Listing
January 2007

Absence of reptation in the high-temperature folding of the trpzip2 beta-hairpin peptide.

J Chem Phys 2006 Apr;124(14):141102

IBM Almaden Research Center, San Jose, California 95120, USA.

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http://dx.doi.org/10.1063/1.2190226DOI Listing
April 2006

Kinetic computational alanine scanning: application to p53 oligomerization.

J Mol Biol 2006 Mar 17;357(3):1039-49. Epub 2006 Jan 17.

Department of Chemistry, Stanford University, Stanford, CA 94305-5447, USA.

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http://linkinghub.elsevier.com/retrieve/pii/S002228360501673
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http://dx.doi.org/10.1016/j.jmb.2005.12.083DOI Listing
March 2006

Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.

J Chem Phys 2005 Nov;123(19):194504

International Business Machines Corporation (IBM) Almaden Research Center, 650 Harry Road, San Jose, CA 95120, USA.

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http://dx.doi.org/10.1063/1.2085031DOI Listing
November 2005

Heterogeneous folding of the trpzip hairpin: full atom simulation and experiment.

J Mol Biol 2004 Feb;336(1):241-51

Center for Biophysics and Computational Biology, University of Illinois, Urbana, IL 61801, USA.

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http://dx.doi.org/10.1016/j.jmb.2003.11.033DOI Listing
February 2004