Transferable interactions of Li+ and Mg2+ ions in polarizable models

The MRCC program system: Accurate quantum chemistry from water to proteins

(2020) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Improved description of ligand polarization enhances transferability of ion–ligand interactions

(2020) Vered Wineman-Fisher et al.   JOURNAL OF CHEMICAL PHYSICS

Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields

(2019) Vered Wineman-Fisher et al.   Journal of Chemical Theory and Computation

Systems Biology Understanding of the Effects of Lithium on Cancer

(2019) Weihao Ge et al.   Frontiers in Oncology

Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods

(2019) Péter R. Nagy et al.   Journal of Chemical Theory and Computation

Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies

(2018) Travis P. Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications

(2018) Péter R. Nagy et al.   Journal of Chemical Theory and Computation

Systems Biology Understanding of the Effects of Lithium on Affective and Neurodegenerative Disorders

(2018) Weihao Ge et al.   Frontiers in Neuroscience

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

(2017) Timothy T. Duignan et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

(2017) Péter R. Nagy et al.   JOURNAL OF CHEMICAL PHYSICS

Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

(2017) Zhifeng Jing et al.   JOURNAL OF CHEMICAL PHYSICS

Capturing Many-Body Interactions with Classical Dipole Induction Models

(2017) Chengwen Liu et al.   Journal of Chemical Theory and Computation

Towards a Unified Understanding of Lithium Action in Basic Biology and its Significance for Applied Biology

(2017) Eric Jakobsson et al.   JOURNAL OF MEMBRANE BIOLOGY

The World Federation of Societies of Biological Psychiatry (WFSBP) Guidelines for the Biological Treatment of Bipolar Disorders: Acute and long-term treatment of mixed states in bipolar disorder

(2017) Heinz Grunze et al.   WORLD JOURNAL OF BIOLOGICAL PSYCHIATRY

How Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent

(2017) Todor Dudev et al.   Scientific Reports

A Molecular Model for Lithium’s Bioactive Form

(2016) Katharine T. Briggs et al.   BIOPHYSICAL JOURNAL

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

(2015) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Competition among Li+, Na+, K+, and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations Using the Additive CHARMM36 and Drude Polarizable Force Fields

(2015) Alexey Savelyev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Li-ion battery materials: present and future

(2015) Naoki Nitta et al.   Materials Today

Neuroprotective Effects of Lithium: Implications for the Treatment of Alzheimer’s Disease and Related Neurodegenerative Disorders

(2014) O. V. Forlenza et al.   ACS Chemical Neuroscience

Structural elucidation of the binding site and mode of inhibition of Li+and Mg2+in inositol monophosphatase

(2014) Anirudha Dutta et al.   FEBS Journal

The thermodynamics of proton hydration and the electrochemical surface potential of water

(2014) Travis P. Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

(2014) Alexey Savelyev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models

(2014) Richard C. Remsing et al.   Journal of Physical Chemistry Letters

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

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

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

(2013) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

(2013) Josefredo R. Pliego et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of methyl-induced polarization in ion binding

(2013) M. Rossi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

(2012) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of the Lithium Binding Site in Inositol Monophosphatase, the Putative Target for Lithium Therapy, by Magic-Angle-Spinning Solid-State NMR

(2012) Anat Haimovich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Improved Parametrization of Li+, Na+, K+, and Mg2+ Ions for All-Atom Molecular Dynamics Simulations of Nucleic Acid Systems

(2011) Jejoong Yoo et al.   Journal of Physical Chemistry Letters

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

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Mobile loop mutations in an archaeal inositol monophosphatase: Modulating three-metal ion assisted catalysis and lithium inhibition

(2009) Zheng Li et al.   PROTEIN SCIENCE

Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding

(2008) Sameer Varma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR