Molecular simulations of ion channels: a quantum chemist’s perspective

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

(2010) Denis Bucher et al.   BIOPHYSICAL JOURNAL

Principles of conduction and hydrophobic gating in K+ channels

(2010) M. O. Jensen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Importance of water polarization for ion permeation in narrow pores

(2009) Denis Bucher et al.   CHEMICAL PHYSICS LETTERS

Molecular dynamics simulations of membrane channels and transporters

(2009) Fatemeh Khalili-Araghi et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Developing Improved Charge Sets for the Modeling of the KcsA K+Channel Using QM/MM Electrostatic Potentials

(2009) Denis Bucher et al.   Journal of Chemical Theory and Computation

Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory

(2009) J. Samuel Arey et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Exploring Ion Permeation Energetics in Gramicidin A Using Polarizable Charge Equilibration Force Fields

(2009) Sandeep Patel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Many-body effects and simulations of potassium channels

(2009) C. J. Illingworth et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

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

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

(2008) Denis Bucher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of a polarizable force field to calculations of relative protein-ligand binding affinities

(2008) O. Khoruzhii et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA