Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions

Separating the Role of Protein Restraints and Local Metal-Site Interaction Chemistry in the Thermodynamics of a Zinc Finger Protein

(2011) Purushottam D. Dixit et al.   BIOPHYSICAL JOURNAL

DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Elastic-Network-Based Local Molecular Field Analysis of Zinc Finger Proteins

(2011) Purushottam D. Dixit et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and dynamics of the hydration shells of the Zn2+ ion fromab initiomolecular dynamics and combinedab initioand classical molecular dynamics simulations

(2010) Emilie Cauët et al.   JOURNAL OF CHEMICAL PHYSICS

The stability of [Zn(NH3)4]2+ in water: A quantum mechanical/molecular mechanical molecular dynamics study

(2010) M. Qaiser Fatmi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ion Selectivity in the KcsA Potassium Channel from the Perspective of the Ion Binding Site

(2009) Purushottam D. Dixit et al.   BIOPHYSICAL JOURNAL

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

Effect of Ions on the Structure of Water: Structure Making and Breaking

(2009) Yizhak Marcus   CHEMICAL REVIEWS

Thermodynamically dominant hydration structures of aqueous ions

(2009) Safir Merchant et al.   JOURNAL OF CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Medium- and short-chain dehydrogenase/reductase gene and protein families

(2008) D. S. Auld et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

Exploring Structure and Dynamics of the Diaquotriamminezinc(II) Complex by QM/MM MD Simulation

(2008) M. Qaiser Fatmi et al.   JOURNAL OF PHYSICAL CHEMISTRY B