Tuning Ion Coordination Architectures to Enable Selective Partitioning

per Varma, Sameer, Rempe, Susan B.
Publicat 2007

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

per Varma, Sameer, Rempe, Susan B.
Publicat 2008

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

per Leung, Kevin, Rempe, Susan B.
Publicat 2009

Multibody Effects in Ion Binding and Selectivity

per Varma, Sameer, Rempe, Susan B.
Publicat 2010

Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures

per Rogers, David M., Rempe, Susan B.
Publicat 2011

K(+)/Na(+) selectivity in K-channels and Valinomycin: Over-coordination Vs Cavity-size constraints

per Varma, Sameer, Sabo, Dubravko, Rempe, Susan B.
Publicat 2007

Ab initio molecular dynamics calculations of ion hydration free energies

per Leung, Kevin, Rempe, Susan B., von Lilienfeld, O. Anatole
Publicat 2009

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

per Rogers, David M., Beck, Thomas L., Rempe, Susan B.
Publicat 2011

Role of methyl-induced polarization in ion binding

per Rossi, Mariana, Tkatchenko, Alexandre, Rempe, Susan B., Varma, Sameer
Publicat 2013

Design principles for K(+) selectivity in membrane transport

per Varma, Sameer, Rogers, David M., Pratt, Lawrence R., Rempe, Susan B.
Publicat 2011

Design principles for K(+) selectivity in membrane transport

per Varma, Sameer, Rogers, David M., Pratt, Lawrence R., Rempe, Susan B.
Publicat 2011

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

per Chaudhari, Mangesh I., Muralidharan, Ajay, Pratt, Lawrence R., Rempe, Susan B.
Publicat a Top Curr Chem (Cham) (2018)

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

per Muralidharan, Ajay, Chaudhari, Mangesh I., Pratt, Lawrence R., Rempe, Susan B.
Publicat a Sci Rep (2018)

Probing key elements of teixobactin–lipid II interactions in membranes

per Wen, Po-Chao, Vanegas, Juan M., Rempe, Susan B., Tajkhorshid, Emad
Publicat a Chem Sci (2018)

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

per Gomez, Diego T., Pratt, Lawrence R., Rogers, David M., Rempe, Susan B.
Publicat a Molecules (2021)

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

per VanGordon, Monika R., Gyawali, Gaurav, Rick, Steven W., Rempe, Susan B.
Publicat a Biophys J (2017)

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

per Ma, Piao, Cardenas, Alfredo E., Chaudhari, Mangesh I., Elber, Ron, Rempe, Susan B.
Publicat a J Am Chem Soc (2017)

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

per Ma, Piao, Cardenas, Alfredo E., Chaudhari, Mangesh I., Elber, Ron, Rempe, Susan B.
Publicat a J Phys Chem B (2018)

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

per Whitfield, Troy W., Varma, Sameer, Harder, Edward, Lamoureux, Guillaume, Rempe, Susan B., Roux, Benoît
Publicat 2007

Thermodynamics of ion binding and occupancy in potassium channels

per Jing, Zhifeng, Rackers, Joshua A., Pratt, Lawrence R., Liu, Chengwen, Rempe, Susan B., Ren, Pengyu
Publicat a Chem Sci (2021)