R. Devane

发表

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes.

Jeffery B. Klauda, Christopher M. MacDermaid, M. Klein, 2015, The Journal of chemical physics.

Rationalization of reduced penetration of drugs through ceramide gel phase membrane.

K. Berka, M. Otyepka, M. Paloncýová, 2014, Langmuir.

Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

Matteo Dal Peraro, Satyavani Vemparala, Russell DeVane, 2009, Proceedings of the National Academy of Sciences.

Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

Wataru Shinoda, Russell DeVane, Michael L. Klein, 2007 .

Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study.

Russell DeVane, Michael L. Klein, M. Klein, 2007, Soft matter.

Coarse-grained molecular modeling of non-ionic surfactant self-assembly

Wataru Shinoda, Russell DeVane, Michael L. Klein, 2008 .

Tractable theory of nonlinear response and multidimensional nonlinear spectroscopy.

T. Keyes, Brian Space, R. Devane, 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

Self-Assembly of Janus Dendrimers into Uniform Dendrimersomes and Other Complex Architectures

M. Klein, D. Hammer, V. Percec, 2010, Science.

Effect of carboxylation on carbon nanotube aqueous dispersibility: A predictive coarse-grained molecular dynamics approach

M. Klein, P. Moore, W. Shinoda, 2012 .

Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution

M. Klein, W. Shinoda, Xibing He, 2010 .

Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration

David N. LeBard, Benjamin G. Levine, M. Klein, 2012 .

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics.

Wataru Shinoda, David N LeBard, Benjamin G Levine, 2011, Journal of chemical theory and computation.

Structural Changes in Ceramide Bilayers Rationalize Increased Permeation through Stratum Corneum Models with Shorter Acyl Tails.

K. Berka, M. Otyepka, K. Vávrová, 2015, The journal of physical chemistry. B.

4Coexistence of lipid phases stabilizes interstitial water in the outer layer of mammalian skin

Christopher M. MacDermaid, M. Klein, Christopher M MacDermaid, 2019, bioRxiv.

A time correlation function theory for the fifth order Raman response function with applications to liquid CS2

T. Keyes, Brian Space, R. Devane, 2003 .

Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus.

Ekta Khurana, M. Klein, Russell H Devane, 2011, Biochimica et biophysica acta.

Computer simulation studies of self-assembling macromolecules.

Wataru Shinoda, Russell DeVane, Michael L Klein, 2012, Current opinion in structural biology.

Exploring the utility of coarse-grained water models for computational studies of interfacial systems

M. Klein, W. Shinoda, Xibing He, 2010 .

Self-Assembly of Surfactants in Bulk Phases and at Interfaces Using Coarse-Grain Models

M. Klein, W. Shinoda, R. Devane, 2008 .

The Procter and Gamble Company: Current State and Future Needs in Materials Modeling

Russell DeVane, Matthew Scott Wagner, Bruce Prentiss Murch, 2016 .

Benchmarking of Force Fields for Molecule-Membrane Interactions.

K. Berka, M. Otyepka, P. Trouillas, 2014, Journal of chemical theory and computation.

Zwitterionic lipid assemblies: molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field.

Wataru Shinoda, Russell DeVane, Michael L Klein, 2010, The journal of physical chemistry. B.

SPICA Force Field for Proteins and Peptides.

Christopher M. MacDermaid, M. Klein, Sangjae Seo, 2022, Journal of chemical theory and computation.

The SPICA Coarse-Grained Force Field for Proteins and Peptides

Christopher M. MacDermaid, M. Klein, Sangjae Seo, 2021, bioRxiv.

A Transferable Coarse Grain Non-bonded Interaction Model For Amino Acids.

Wataru Shinoda, Michael L Klein, Russell Devane, 2009, Journal of chemical theory and computation.

Computer Simulation of Self-Assembling Macromolecules

M. Klein, W. Shinoda, G. Fiorin, 2013 .

Amphiphilic drug-like molecules accumulate in a membrane below the head group region.

Karel Berka, Michal Otyepka, Russell DeVane, 2014, The journal of physical chemistry. B.

Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics.

Axel Kohlmeyer, Michael L Klein, Ekta Khurana, 2008, Nano letters.

A combined photothermal and molecular dynamics method for determining molecular volume changes

Brian Space, R. Larsen, A. C. Stern, 2006 .

A molecular dynamics method for calculating molecular volume changes appropriate for biomolecular simulation.

P. Moore, Brian Space, R. Larsen, 2003, Biophysical journal.

Dehydration of multilamellar fatty acid membranes: towards a computational model of the stratum corneum.

Christopher M. MacDermaid, M. Klein, Christopher M MacDermaid, 2014, The Journal of chemical physics.

Coarse-grained force field for ionic surfactants

M. Klein, W. Shinoda, R. Devane, 2011 .

Applications of a time correlation function theory for the fifth-order Raman response function I: atomic liquids.

T. Keyes, Brian Space, R. Devane, 2005, The Journal of chemical physics.

A time correlation function theory of two-dimensional infrared spectroscopy with applications to liquid water.

T. Keyes, Brian Space, R. Devane, 2004, The Journal of chemical physics.

Molecular dynamics and time correlation function theories

R. Devane, 2005 .

Time correlation function and finite field approaches to the calculation of the fifth order Raman response in liquid xenon.

T. Keyes, Brian Space, R. Devane, 2006, The Journal of chemical physics.

Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach

W. Shinoda, S. Nielsen, R. Devane, 2012 .

Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids.

M. Klein, P. Moore, W. Shinoda, 2010, The journal of physical chemistry. B.

Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes.

Wataru Shinoda, Russell DeVane, Michael L Klein, 2010, The journal of physical chemistry. B.

Nanoscale carbon particles and the stability of lipid bilayers

M. Klein, W. Shinoda, A. Jusufi, 2011 .

Theoretical investigation of the temperature dependence of the fifth-order Raman response function of fluid and liquid xenon.

T. Keyes, Russell H Devane, Brian Space, 2006, Journal of Physical Chemistry B.

Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data.

Wataru Shinoda, Russell DeVane, Michael L Klein, 2010, The journal of physical chemistry. B.