Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

(2014) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

(2014) Mike Devereux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters

(2014) Nohad Gresh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Wnt and lithium: a common destiny in the therapy of nervous system pathologies?

(2013) Delphine Meffre et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels

(2013) Ludovic Sauguet et al.   EMBO JOURNAL

Deriving Static Atomic Multipoles from the Electrostatic Potential

(2013) Christian Kramer et al.   Journal of Chemical Information and Modeling

Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations

(2013) Jiří Šponer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling and Simulation of Ion Channels

(2012) Christopher Maffeo et al.   CHEMICAL REVIEWS

Ligand-Gated Ion Channels: New Insights into Neurological Disorders and Ligand Recognition

(2012) Damien Lemoine et al.   CHEMICAL REVIEWS

Assessing Roles of Cations in G-Quadruplex-Based Nanowires by NMR

(2012) Marko Trajkovski et al.   Journal of Physical Chemistry C

A locally closed conformation of a bacterial pentameric proton-gated ion channel

(2012) Marie S Prevost et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

(2012) Aude Marjolin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

(2011) Robin Chaudret et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ion selectivity in channels and transporters

(2011) Benoît Roux et al.   JOURNAL OF GENERAL PHYSIOLOGY

Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?

(2011) Ondrej Gutten et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizable Water Networks in Ligand–Metalloprotein Recognition. Impact on the Relative Complexation Energies of Zn-Dependent Phosphomannose Isomerase withd-Mannose 6-Phosphate Surrogates

(2011) Nohad Gresh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Competition between Li+and Mg2+in Metalloproteins. Implications for Lithium Therapy

(2011) Todor Dudev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO

(2010) Michael Devereux et al.   Journal of Chemical Information and Modeling

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field

(2010) Christopher M. Baker et al.   Journal of Chemical Theory and Computation

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Role of Cation Polarization inholo-andhemi-Directed [Pb(H2O)n]2+Complexes and Development of a Pb2+Polarizable Force Field

(2010) Mike Devereux et al.   Journal of Chemical Theory and Computation

Analysis of the Interactions Taking Place in the Recognition Site of a Bimetallic Mg(II)−Zn(II) Enzyme, Isopentenyl Diphosphate Isomerase. A Parallel Quantum-Chemical and Polarizable Molecular Mechanics Study

(2010) Nohad Gresh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Factors Governing the Na+vs K+Selectivity in Sodium Ion Channels

(2010) Todor Dudev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calixarene complexes with metal ions

(2009) Wanda Sliwa et al.   JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY

Factors Governing Metal−Ligand Distances and Coordination Geometries of Metal Complexes

(2009) Gopi Kuppuraj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determinants of K+vs Na+Selectivity in Potassium Channels

(2009) Todor Dudev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of potassium-channel selectivity revealed by Na+ and Li+ binding sites within the KcsA pore

(2009) Ameer N Thompson et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Crystal Structure of the Eukaryotic Strong Inward-Rectifier K+ Channel Kir2.2 at 3.1 A Resolution

(2009) X. Tao et al.   SCIENCE

Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M+(H2O)x=2−5Ar cluster ions for M = Li, Na, K, and Cs

(2008) Dorothy J. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium: Bipolar disorder and neurodegenerative diseases Possible cellular mechanisms of the therapeutic effects of lithium

(2008) Frederic Marmol   PROGRESS IN NEURO-PSYCHOPHARMACOLOGY & BIOLOGICAL PSYCHIATRY