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List of works by Susan B. Rempe

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

scientific article

Ab initio molecular dynamics calculations of ion hydration free energies

scientific article published on May 2009

Ab initio molecular dynamics study of formate ion hydration

scientific article

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

scientific article published in May 2005

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

scientific article published on 07 April 2006

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

scientific article

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

scientific article published on 12 February 2018

Atomic layer deposition of L-alanine polypeptide

scientific article published on 4 November 2014

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

scientific article published in March 2017

Author Correction: Ultra-thin enzymatic liquid membrane for CO2 separation and capture. ⬇️

scientific article

CO2 solvation free energy using quasi-chemical theory

scientific article

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

scientific article published on 2 July 2015

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

scientific article published on 18 July 2012

Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2

scientific article published on 01 January 2021

Coordination numbers of alkali metal ions in aqueous solutions

scientific article published on 27 July 2006

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

scientific article published on 7 August 2015

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

scientific article published in March 2006

Design principles for K selectivity in membrane transport

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

scientific article published on 24 November 2015

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

scientific article published in July 2015

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

scientific article published on 19 July 2018

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

scientific article published on 30 December 2010

First-principles modeling of chemistry in mixed solvents: Where to go from here?

scientific article published on 01 April 2020

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

scientific article published on 21 May 2021

Free Energies of Hydrated Halide Anions: High throughput Computations on Clusters to Treat Rough Energy-Landscapes

preprints

Glutaminase Activity of L-Asparaginase Contributes to Durable Preclinical Activity against Acute Lymphoblastic Leukemia

scientific article published on 17 June 2019

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

scientific article published on 13 July 2022

Hydration Mimicry by Membrane Ion Channels

scientific article published on 10 March 2020

Hydration of Kr(aq) in Dilute and Concentrated Solutions

scientific article published on 28 October 2014

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

scientific article

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

scientific article published on 01 February 2004

Inner shell definition and absolute hydration free energy of K + (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics

scientific article published in 2004

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

scientific article published on 12 February 2018

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

scientific article

Ion-Specific Effects in Carboxylate Binding Sites.

scientific article published on 6 December 2016

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

scientific article published on 28 November 2007

Machine Learning Guided Approach for Studying Solvation Environments

scholarly article published 19 June 2019

Machine Learning-Guided Approach for Studying Solvation Environments

scientific article published on 23 December 2019

Mechanism of Catalysis by l-Asparaginase

scientific article published on 04 May 2020

Method for measuring the unbinding energy of strongly-bound membrane-associated proteins

scientific article published on 14 July 2016

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

scientific article published on 16 July 2018

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

scientific article published on 03 May 2018

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

scientific article published on 22 December 2015

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

scientific article published on 3 January 2015

Multibody effects in ion binding and selectivity

scientific article

Nanoporous Hydrogels for the Observation of Anthrax Exotoxin Translocation Dynamics

scientific article published on 04 April 2018

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

scientific article published on 01 July 2015

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

scientific article published on 23 July 2008

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

scientific article

Potential Energy Surfaces for Vibrating Hexatomic Molecules ⬇️

doctoral dissertation by Susan Lynne Beamis Rempe, Chemistry, University of Washington, 1998

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

scientific article published on 05 November 2018

Probing key elements of teixobactin-lipid II interactions in membranes

scientific article published on 20 July 2018

Probing the thermodynamics of competitive ion binding using minimum energy structures

scientific article

Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F-) Anion Hydration

scientific article published on 14 December 2018

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

scientific article published in October 2017

Reduction and Increase in Thermal Conductivity of Si Irradiated with Ga+ via Focused Ion Beam

article

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

scientific article published on 22 June 2012

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

scientific article published on 31 May 2018

Role of methyl-induced polarization in ion binding

scientific article published on 22 July 2013

Salt permeation and exclusion in hydroxylated and functionalized silica pores

scientific article published on 09 March 2006

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

scientific article

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

scientific article published on 25 June 2014

Statistical Analyses of Hydrophobic Interactions: A Mini-Review

scientific article published on 3 June 2016

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

scientific article published on 01 June 2018

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

scientific article published on 28 October 2008

Studies of the thermodynamic properties of hydrogen gas in bulk water

scientific article published on 23 December 2007

The Hydration Number of Li+in Liquid Water

scientific article published in 2000

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

scientific article published on 11 October 2017

The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells.

scientific article

The hydration number of Na+ in liquid water

scientific article published in July 2001

The national center for the design of biomimetic nanoconductors

Tuning ion coordination architectures to enable selective partitioning

scientific article

Ultra-thin enzymatic liquid membrane for CO2 separation and capture

scientific article published on 7 March 2018

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