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List of works by Timothy S Carpenter

A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations

scientific article

A role for loop F in modulating GABA binding affinity in the GABA(A) receptor.

scientific article published on 30 May 2012

An Electrostatic Funnel in the GABA-Binding Pathway

scientific article

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

scientific article published on 22 July 2022

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

scientific article published on 10 October 2018

Computational Lipidomics of the Neuronal Plasma Membrane.

scientific article published on 4 November 2017

GABAA receptor target of tetramethylenedisulfotetramine

scientific article

Identification of a possible secondary picrotoxin-binding site on the GABA(A) receptor.

scientific article published on 2 October 2013

Identification of critical amino acids within the nucleoprotein of Tacaribe virus important for anti-interferon activity.

scientific article published on 4 February 2013

Lipid composition dictates serum stability of reconstituted high-density lipoproteins: implications for in vivo applications

scientific article published on 22 March 2018

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

scientific article published on 31 October 2019

Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane.

scientific article published on 9 May 2016

Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

scientific article published on 22 June 2018

Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data.

scientific article

Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli.

scientific article published on 26 April 2017

Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel.

scientific article published on 11 July 2008

Simulations of the BM2 proton channel transmembrane domain from influenza virus B

scientific article published on 01 October 2009

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile.

scientific article published on 12 August 2016

The biodistribution and pharmacokinetics of the oxime acetylcholinesterase reactivator RS194B in guinea pigs

scientific article published on 20 September 2017

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

scientific article published on 01 July 2020

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