Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR?

High-throughput molecular dynamics: the powerful new tool for drug discovery

(2012) Matthew J. Harvey et al.   DRUG DISCOVERY TODAY

Testing Physical Models of Passive Membrane Permeation

(2012) Siegfried S. F. Leung et al.   Journal of Chemical Information and Modeling

Convergence of Free Energy Profile of Coumarin in Lipid Bilayer

(2012) Markéta Paloncýová et al.   Journal of Chemical Theory and Computation

Beyond Size, Ionization State, and Lipophilicity: Influence of Molecular Topology on Absorption, Distribution, Metabolism, Excretion, and Toxicity for Druglike Compounds

(2012) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations

(2012) Zhaleh Ghaemi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers

(2011) Chris Neale et al.   Journal of Chemical Theory and Computation

MATCH: An atom-typing toolset for molecular mechanics force fields

(2011) Joseph D. Yesselman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling the pharmacodynamics of passive membrane permeability

(2011) Robert V. Swift et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular Dynamics Simulations Using Graphics Processing Units

(2011) John A. Baker et al.   Molecular Informatics

Partitioning of Nonsteroidal Antiinflammatory Drugs in Lipid Membranes: A Molecular Dynamics Simulation Study

(2010) Mohan Babu Boggara et al.   BIOPHYSICAL JOURNAL

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction

(2010) Alan R. Katritzky et al.   CHEMICAL REVIEWS

Arginine in Membranes: The Connection Between Molecular Dynamics Simulations and Translocon-Mediated Insertion Experiments

(2010) Eric V. Schow et al.   JOURNAL OF MEMBRANE BIOLOGY

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS