Susan B Rempe

Susan B Rempe

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Susan B Rempe

Susan B Rempe

Publications by authors named "Susan B Rempe"

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Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with Milestoning.

J Phys Chem B 2018 Nov 5;122(45):10296-10305. Epub 2018 Nov 5.

Biological and Engineering Sciences , Sandia National Laboratories , Albuquerque , New Mexico 87185 , United States.

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http://pubs.acs.org/doi/10.1021/acs.jpcb.8b08304
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http://dx.doi.org/10.1021/acs.jpcb.8b08304DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6289263PMC
November 2018

Probing key elements of teixobactin-lipid II interactions in membranes.

Chem Sci 2018 Sep 20;9(34):6997-7008. Epub 2018 Jul 20.

Department of Biochemistry , Center for Biophysics and Quantitative Biology , Beckman Institute for Advanced Science and Technology , University of Illinois at Urbana-Champaign , Urbana , Illinois 61801 , USA . Email: ; Email:

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http://dx.doi.org/10.1039/c8sc02616eDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6124899PMC
September 2018

Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE.

Proc Natl Acad Sci U S A 2018 08 19;115(32):E7502-E7511. Epub 2018 Jul 19.

Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801;

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http://dx.doi.org/10.1073/pnas.1722399115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6094130PMC
August 2018

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase.

Sci Rep 2018 Jul 16;8(1):10736. Epub 2018 Jul 16.

Sandia National Laboratories, Center for Biological and Engineering Sciences, Albuqueruque, 87185, USA.

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http://dx.doi.org/10.1038/s41598-018-28869-xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048109PMC
July 2018

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors.

ChemSusChem 2018 Jun 3;11(12):1927-1932. Epub 2018 May 3.

Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, NM, 87185, USA.

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http://dx.doi.org/10.1002/cssc.201800323DOI Listing
June 2018

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects.

J Phys Chem B 2018 Jun 31;122(23):6272-6276. Epub 2018 May 31.

Institute for Physical Science and Technology, and Department of Chemistry and Biochemistry , University of Maryland , College Park , Maryland 20742 , United States.

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http://dx.doi.org/10.1021/acs.jpcb.8b01711DOI Listing
June 2018

Strontium and barium in aqueous solution and a potassium channel binding site.

J Chem Phys 2018 Jun;148(22):222831

Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1063/1.5023130DOI Listing
June 2018

Insertion of Dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations.

Biochim Biophys Acta Biomembr 2018 May 13;1860(5):1216-1230. Epub 2018 Feb 13.

Sandia National Laboratories, Albuquerque, NM, United States. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2018.02.012DOI Listing
May 2018

Nanoporous Hydrogels for the Observation of Anthrax Exotoxin Translocation Dynamics.

ACS Appl Mater Interfaces 2018 Apr 4;10(16):13342-13349. Epub 2018 Apr 4.

Center for Biological and Engineering Sciences , Sandia National Laboratories , Albuquerque , New Mexico 87185 , United States.

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http://dx.doi.org/10.1021/acsami.8b01871DOI Listing
April 2018

Ultra-thin enzymatic liquid membrane for CO separation and capture.

Nat Commun 2018 03 7;9(1):990. Epub 2018 Mar 7.

Department of Chemical and Biological Engineering, University of New Mexico, Albuquerque, NM, 87131, USA.

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http://dx.doi.org/10.1038/s41467-018-03285-xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5841395PMC
March 2018

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.

Top Curr Chem (Cham) 2018 Feb 12;376(2). Epub 2018 Feb 12.

Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, NM 87185, USA.

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http://link.springer.com/10.1007/s41061-018-0187-2
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http://dx.doi.org/10.1007/s41061-018-0187-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5809610PMC
February 2018

The Impact of Protonation on Early Translocation of Anthrax Lethal Factor: Kinetics from Molecular Dynamics Simulations and Milestoning Theory.

J Am Chem Soc 2017 10 12;139(42):14837-14840. Epub 2017 Oct 12.

Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.

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http://dx.doi.org/10.1021/jacs.7b07419DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5656527PMC
October 2017

Quasi-chemical theory of F(aq): The "no split occupancies rule" revisited.

J Chem Phys 2017 Oct;147(16):161728

Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA.

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http://dx.doi.org/10.1063/1.4986244DOI Listing
October 2017

Atomistic Study of Intramolecular Interactions in the Closed-State Channelrhodopsin Chimera, C1C2.

Biophys J 2017 Mar;112(5):943-952

Sandia National Laboratories, Albuquerque, New Mexico. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2017.01.023DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5355493PMC
March 2017

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion.

J Chem Theory Comput 2016 Dec 1;12(12):5709-5718. Epub 2016 Nov 1.

Center for Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b00824DOI Listing
December 2016

Statistical Analyses of Hydrophobic Interactions: A Mini-Review.

J Phys Chem B 2016 07 28;120(27):6455-60. Epub 2016 Jun 28.

Center for Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.

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http://dx.doi.org/10.1021/acs.jpcb.6b04082DOI Listing
July 2016

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.

J Phys Chem B 2016 Mar 10;120(8):1849-53. Epub 2015 Dec 10.

Department of Chemical and Biomolecular Engineering, Tulane University , New Orleans, Louisiana 70118, United States.

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http://dx.doi.org/10.1021/acs.jpcb.5b09561DOI Listing
March 2016

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

J Phys Chem B 2016 Mar 6;120(8):1864-70. Epub 2016 Jan 6.

Department of Chemical and Biomolecular Engineering, Tulane University , New Orleans, Louisiana 70118, United States.

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http://dx.doi.org/10.1021/acs.jpcb.5b09552DOI Listing
March 2016

Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase.

J Mol Biol 2015 Aug 2;427(17):2867-85. Epub 2015 Jul 2.

Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, NM 87185-1315, USA. Electronic address:

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http://dx.doi.org/10.1016/j.jmb.2015.06.017DOI Listing
August 2015

Correction to Octa-Coordination and the Aqueous Ba(2+) Ion.

J Phys Chem B 2015 Aug 7;119(33):10807. Epub 2015 Aug 7.

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http://dx.doi.org/10.1021/acs.jpcb.5b06955DOI Listing
August 2015

Hydration of Kr(aq) in Dilute and Concentrated Solutions.

J Phys Chem B 2015 Jul 28;119(29):9098-102. Epub 2014 Oct 28.

Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.

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http://dx.doi.org/10.1021/jp508866hDOI Listing
July 2015

Octa-Coordination and the Aqueous Ba(2+) Ion.

J Phys Chem B 2015 Jul 1;119(28):8746-53. Epub 2015 Jul 1.

†Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.

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http://pubs.acs.org/doi/10.1021/acs.jpcb.5b03050
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http://dx.doi.org/10.1021/acs.jpcb.5b03050DOI Listing
July 2015

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

J Chem Theory Comput 2015 Jul;11(7):2958-67

Center for Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87123, United States.

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http://pubs.acs.org/doi/10.1021/acs.jctc.5b00357
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http://dx.doi.org/10.1021/acs.jctc.5b00357DOI Listing
July 2015

Molecular basis of endosomal-membrane association for the dengue virus envelope protein.

Biochim Biophys Acta 2015 Apr 3;1848(4):1041-52. Epub 2015 Jan 3.

Center for Biological and Materials Science, Sandia National Laboratories, Albuquerque, NM, United States.. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2014.12.018DOI Listing
April 2015

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes.

Langmuir 2014 Jul 25;30(26):7902-12. Epub 2014 Jun 25.

Mechanical Engineering Department, Stanford University , Stanford, California 94305, United States.

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http://dx.doi.org/10.1021/la5014297DOI Listing
July 2014

Role of methyl-induced polarization in ion binding.

Proc Natl Acad Sci U S A 2013 Aug 22;110(32):12978-83. Epub 2013 Jul 22.

Theory Department, Fritz Haber Institute of the Max Planck Society, 14195 Berlin, Germany.

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http://dx.doi.org/10.1073/pnas.1302757110DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3740884PMC
August 2013

Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'".

J Phys Chem B 2012 Jul 22;116(27):7994-5. Epub 2012 Jun 22.

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http://dx.doi.org/10.1021/jp3042582DOI Listing
July 2012

Combined density functional theory (DFT) and continuum calculations of pKa in carbonic anhydrase.

Biochemistry 2012 Jul 18;51(30):5979-89. Epub 2012 Jul 18.

Center for Biological and Materials Sciences, MS 0895, Sandia National Laboratories, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1021/bi201771qDOI Listing
July 2012

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics.

J Stat Phys 2011 Oct;145(2):385-409

Center for Biological and Materials Sciences, MS 0895, Sandia National Laboratories, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1007/s10955-011-0358-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3436205PMC
October 2011

Probing the thermodynamics of competitive ion binding using minimum energy structures.

J Phys Chem B 2011 Jul 1;115(29):9116-29. Epub 2011 Jul 1.

Center for Biological and Materials Sciences, MS 0895, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1021/jp2012864DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3443978PMC
July 2011

Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.

J Gen Physiol 2011 Jun;137(6):479-88

Department of Biological, Chemical and Physical Sciences, Illinois Institute of Technology, Chicago, USA.

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http://dx.doi.org/10.1085/jgp.201010579DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3105521PMC
June 2011

CO2 solvation free energy using quasi-chemical theory.

J Chem Phys 2011 Jun;134(22):224506

Center for Biological and Materials Sciences, MS 0895, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1063/1.3598470DOI Listing
June 2011

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth.

J Chem Theory Comput 2011 Feb 30;7(2):485-95. Epub 2010 Dec 30.

Nanobiology Department, MS 0895, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States, and Surface and Interface Sciences Department, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.

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http://dx.doi.org/10.1021/ct100431mDOI Listing
February 2011

Multibody effects in ion binding and selectivity.

Biophys J 2010 Nov;99(10):3394-401

Biological and Material Sciences Center, Sandia National Laboratories, Albuquerque, NM, USA.

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http://dx.doi.org/10.1016/j.bpj.2010.09.019DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980732PMC
November 2010

Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations.

J Comput Theor Nanosci 2009 Aug;6(8):1948-1955

Sandia National Laboratories, MS 1415 and 0895, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1166/jctn.2009.1250DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2835361PMC
August 2009

Ab initio molecular dynamics calculations of ion hydration free energies.

J Chem Phys 2009 May;130(20):204507

Department of Surface and Interface Sciences, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1063/1.3137054DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2736677PMC
May 2009

Structural transitions in ion coordination driven by changes in competition for ligand binding.

J Am Chem Soc 2008 Nov 28;130(46):15405-19. Epub 2008 Oct 28.

Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1021/ja803575yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2735796PMC
November 2008

On "the complete basis set limit" and plane-wave methods in first-principles simulations of water.

Phys Chem Chem Phys 2008 Aug 23;10(32):4685-7. Epub 2008 Jul 23.

Sandia National Laboratories, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1039/b810017aDOI Listing
August 2008

K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints.

J Mol Biol 2008 Feb 28;376(1):13-22. Epub 2007 Nov 28.

Computational Bioscience Department, Sandia National Laboratories, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1016/j.jmb.2007.11.059DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2390915PMC
February 2008

Studies of the thermodynamic properties of hydrogen gas in bulk water.

J Phys Chem B 2008 Jan 23;112(3):867-76. Epub 2007 Dec 23.

Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1021/jp075459vDOI Listing
January 2008

Tuning ion coordination architectures to enable selective partitioning.

Biophys J 2007 Aug 18;93(4):1093-9. Epub 2007 May 18.

Computational Bioscience Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1529/biophysj.107.107482DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1929028PMC
August 2007

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

J Chem Theory Comput 2007 ;3(6):2068-2082

Biosciences Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, IL 60439.

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http://dx.doi.org/10.1021/ct700172bDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3141218PMC
January 2007

Coordination numbers of alkali metal ions in aqueous solutions.

Biophys Chem 2006 Dec 27;124(3):192-9. Epub 2006 Jul 27.

Computational Bioscience Department, Sandia National Laboratories, Albuquerque, NM 87185, United States.

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http://dx.doi.org/10.1016/j.bpc.2006.07.002DOI Listing
December 2006

Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics.

Phys Chem Chem Phys 2006 May 7;8(18):2153-62. Epub 2006 Apr 7.

Sandia National Laboratories, MS 1415 & 0310, Albuquerque, NM 87185, USA.

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http://dx.doi.org/10.1039/b515126kDOI Listing
May 2006

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields.

J Am Chem Soc 2006 Mar;128(11):3659-68

Sandia National Laboratories, MS 1415, 1110, 0310, 1411, & 1349, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1021/ja056630oDOI Listing
March 2006

Salt permeation and exclusion in hydroxylated and functionalized silica pores.

Phys Rev Lett 2006 Mar 9;96(9):095504. Epub 2006 Mar 9.

Sandia National Laboratories, MS 1415, 0310, & 1110, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1103/PhysRevLett.96.095504DOI Listing
March 2006

Ab initio molecular dynamics study of glycine intramolecular proton transfer in water.

J Chem Phys 2005 May;122(18):184506

Sandia National Laboratories, MS 1415 and 0310, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1063/1.1885445DOI Listing
May 2005

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals.

J Am Chem Soc 2004 Feb;126(4):1285-9

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

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http://dx.doi.org/10.1021/ja0382967DOI Listing
February 2004

Ab initio molecular dynamics study of formate ion hydration.

J Am Chem Soc 2004 Jan;126(1):344-51

Sandia National Laboratories, MS 1415 and 0316, Albuquerque, New Mexico 87185, USA.

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http://dx.doi.org/10.1021/ja036267qDOI Listing
January 2004

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory.

Biophys Chem 2003 Sep;105(2-3):323-38

Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.

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September 2003