Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation

Individual Ion Binding Sites in the K + Channel Play Distinct Roles in C-type Inactivation and in Recovery from Inactivation

(2016) Kimberly Matulef et al.   STRUCTURE

Quantitative Analysis of the Water Occupancy around the Selectivity Filter of a K+ Channel in Different Gating Modes

(2014) Markus Weingarth et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Recovery from slow inactivation in K+ channels is controlled by water molecules

(2013) Jared Ostmeyer et al.   NATURE

Semisynthetic K+ channels show that the constricted conformation of the selectivity filter is not the C-type inactivated state

(2013) P. K. Devaraneni et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Using protein backbone mutagenesis to dissect the link between ion occupancy and C-type inactivation in K+ channels

(2013) K. Matulef et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer

(2012) Wei Jiang et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Protonation state of E71 in KcsA and its role for channel collapse and inactivation

(2012) M. P. Bhate et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Multipoint Hydrogen-Bond Network Underlying KcsA C-Type Inactivation

(2011) Julio F. Cordero-Morales et al.   BIOPHYSICAL JOURNAL

Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulations

(2011) Albert C. Pan et al.   JOURNAL OF GENERAL PHYSIOLOGY

Cooperative macromolecular device revealed by meta-analysis of static and time-resolved structures

(2011) Z. Ren et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mechanism for selectivity-inactivation coupling in KcsA potassium channels

(2011) W. W. L. Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Structural mechanism of C-type inactivation in K+ channels

(2010) Luis G. Cuello et al.   NATURE

Structural basis for the coupling between activation and inactivation gates in K+ channels

(2010) Luis G. Cuello et al.   NATURE

Novel insights into K+ selectivity from high-resolution structures of an open K+ channel pore

(2010) Sheng Ye et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles

(2010) Jonathan E. Kohn et al.   PLoS Computational Biology

CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

(2009) Sunhwan Jo et al.   BIOPHYSICAL JOURNAL

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY