(Q46567008)

23 December 2017

title

Generalized gradient-augmented harmonic Fourier beads method with multiple atomic and/or center-of-mass positional restraints (English)

1 reference

23 December 2017

2

J Andrew McCammon

1 reference

23 December 2017

Ilja V Khavrutskii

1

1 reference

23 December 2017

language of work or name

English

0 references

publication date

1 September 2007

1 reference

23 December 2017

Journal of Chemical Physics

published in

1 reference

23 December 2017

volume

127

1 reference

23 December 2017

issue

12

1 reference

23 December 2017

page(s)

124901

1 reference

23 December 2017

Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels

cites work

1 reference

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

21 January 2018

1 reference

Harmonic Fourier beads method for studying rare events on rugged energy surfaces.

21 January 2018

1 reference

The reaction path intrinsic reaction coordinate method and the Hamilton-Jacobi theory.

21 January 2018

1 reference

Some Studies Concerning Rotating Axes and Polyatomic Molecules

21 January 2018

1 reference

A solution for the best rotation to relate two sets of vectors

21 January 2018

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

1 reference

Liquid-vapor oscillations of water in hydrophobic nanopores

21 January 2018

1 reference

Water permeation through a subnanometer boron nitride nanotube.

21 January 2018

1 reference

Effects of electric fields on proton transport through water chains

21 January 2018

1 reference

Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes.

21 January 2018

1 reference

Water clusters in nonpolar cavities

21 January 2018

1 reference

Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes

21 January 2018

1 reference

Osmotic water transport through carbon nanotube membranes

21 January 2018

1 reference

Single-file transport of water molecules through a carbon nanotube

21 January 2018

1 reference

Water conduction through the hydrophobic channel of a carbon nanotube

21 January 2018

1 reference

Transport of a liquid water and methanol mixture through carbon nanotubes under a chemical potential gradient.

21 January 2018

1 reference

Controllable water channel gating of nanometer dimensions.

21 January 2018

1 reference

Distribution patterns and controllable transport of water inside and outside charged single-walled carbon nanotubes.

21 January 2018

1 reference

Simulations of ion permeation through a potassium channel: molecular dynamics of KcsA in a phospholipid bilayer

21 January 2018

1 reference

Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations

21 January 2018

1 reference

Deprotonation by dehydration: the origin of ammonium sensing in the AmtB channel

21 January 2018

1 reference

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage

21 January 2018

1 reference

Ion-nanotube terahertz oscillator.

21 January 2018

1 reference

Empirical nanotube model for biological applications

21 January 2018

1 reference

Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes.

21 January 2018

1 reference

Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

21 January 2018

1 reference

Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study

21 January 2018

1 reference

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

The implementation of slab geometry for membrane-channel molecular dynamics simulations

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

Proton Transport through Water-Filled Carbon Nanotubes

21 January 2018

1 reference

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

21 January 2018

1 reference

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

21 January 2018

1 reference

Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations

21 January 2018

1 reference

Free Energy of Ionic Hydration

21 January 2018

1 reference

A Hydrophobic Gating Mechanism for Nanopores

21 January 2018

1 reference

Not Ions Alone: Barriers to Ion Permeation in Nanopores and Channels

21 January 2018

1 reference

Water, proton, and ion transport: from nanotubes to proteins

21 January 2018

1 reference

Kinetics and Mechanism of Proton Transport across Membrane Nanopores

21 January 2018

1 reference

Effect of flexibility on hydrophobic behavior of nanotube water channels

21 January 2018

1 reference

Filling and emptying kinetics of carbon nanotubes in water

21 January 2018

1 reference

21 January 2018

Water at the nanoscale

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2771172

1 reference

23 December 2017

1 reference

23 December 2017