Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Mass density fluctuations in quantum and classical descriptions of liquid water

(2017) Mirza Galib et al.   JOURNAL OF CHEMICAL PHYSICS

Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes

(2017) Aniket Magarkar et al.   Journal of Physical Chemistry Letters

Modeling ion permeation through a bacterial voltage-gated calcium channel CaVAb using molecular dynamics simulations

(2017) Jamal Adiban et al.   Molecular BioSystems

Local Aqueous Solvation Structure Around Ca2+ During Ca2+···Cl– Pair Formation

(2016) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The complex nature of calcium cation interactions with phospholipid bilayers

(2016) Adéla Melcrová et al.   Scientific Reports

Molecular Biophysics of Orai Store-Operated Ca2+ Channels

(2015) Anna Amcheslavsky et al.   BIOPHYSICAL JOURNAL

A calcium-accumulating region, CAR, in the channel Orai1 enhances Ca2+ permeation and SOCE-induced gene transcription

(2015) I. Frischauf et al.   Science Signaling

A calcium-accumulating region, CAR, in the channel Orai1 enhances Ca2+ permeation and SOCE-induced gene transcription

(2015) I. Frischauf et al.   Science Signaling

Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields

(2014) Jens Kahlen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

(2014) Eva Pluhařová et al.   Journal of Physical Chemistry Letters

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

(2014) Miriam Kohagen et al.   Journal of Physical Chemistry Letters

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

(2014) Eva Pluhařová et al.   MOLECULAR PHYSICS

Special Issue - Signalling. Introduction - Ca2+signalling and transport in health and disease

(2013) Henning Tidow et al.   FEBS Journal

Force fields for divalent cations based on single-ion and ion-pair properties

(2013) Shavkat Mamatkulov et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

(2013) Eva Pluhařová et al.   Journal of Physical Chemistry Letters

Designing Molecular Dynamics Simulations to Shift Populations of the Conformational States of Calmodulin

(2013) Ayse Ozlem Aykut et al.   PLoS Computational Biology

Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields

(2012) Igor V. Leontyev et al.   Journal of Chemical Theory and Computation

Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca2+ATPase

(2012) Peter M. Kekenes-Huskey et al.   PROTEIN SCIENCE

Ab initio calculation of the potential of mean force for dissociation of aqueous Ca–Cl

(2011) Jeff Timko et al.   JOURNAL OF CHEMICAL PHYSICS

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dissociation of NaCl in water from ab initio molecular dynamics simulations

(2010) Jeff Timko et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Hydrogen Bonding in Water Clusters and Their Ionized Counterparts

(2010) Y. Indra Neela et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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