Kinetic pathways of water exchange in the first hydration shell of magnesium

Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?

(2019) Prashant Kumar Gupta et al.   Journal of Physical Chemistry Letters

Ion hydration and ion pairing as probed by THz spectroscopy

(2018) Martina Havenith-Newen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

(2018) Shavkat Mamatkulov et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning of Biomolecular Reaction Coordinates

(2018) Simon Brandt et al.   Journal of Physical Chemistry Letters

Kinetics from Replica Exchange Molecular Dynamics Simulations

(2017) Lukas S. Stelzl et al.   Journal of Chemical Theory and Computation

Ultrasensitivity of Water Exchange Kinetics to the Size of Metal Ion

(2017) Yuno Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unraveling Mg 2+ –RNA binding with atomistic molecular dynamics

(2017) Richard A. Cunha et al.   RNA

Water-Mediated Ion Pairing: Occurrence and Relevance

(2016) Nico F. A. van der Vegt et al.   CHEMICAL REVIEWS

Direct Observation of Nanosecond Water Exchange Dynamics at a Protein Metal Site

(2016) Monika Stachura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ion models commonly used in biomolecular simulations

(2015) Maria T. Panteva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cation-induced kinetic heterogeneity of the intron–exon recognition in single group II introns

(2015) Danny Kowerko et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ion-Specific Solvation Water Dynamics: Single Water versus Collective Water Effects

(2014) Klaus F. Rinne et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Studies of Water-Exchange Rates around Aqueous Mg2+ and Be2+

(2014) Liem X. Dang   Journal of Physical Chemistry C

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

(2013) Jochen S. Hub 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

Magnesium Ion–Water Coordination and Exchange in Biomolecular Simulations

(2012) Olof Allnér et al.   Journal of Chemical Theory and Computation

Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions

(2011) Stefan Funkner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvation Dynamics of Model Peptides Probed by Terahertz Spectroscopy. Observation of the Onset of Collective Network Motions

(2009) Benjamin Born et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

A temperature predictor for parallel tempering simulations

(2008) Alexandra Patriksson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS