Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems
Published 2012 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems
Authors
Keywords
-
Journal
Science China-Chemistry
Volume 55, Issue 12, Pages 2471-2484
Publisher
Springer Nature
Online
2012-11-10
DOI
10.1007/s11426-012-4787-3
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Progress in Modeling of Ion Effects at the Vapor/Water Interface
- (2012) Roland R. Netz et al. Annual Review of Physical Chemistry
- Hofmeister Phenomena: An Update on Ion Specificity in Biology
- (2012) Pierandrea Lo Nostro et al. CHEMICAL REVIEWS
- Hydronium Behavior at the Air–Water Interface with a Polarizable Multistate Empirical Valence Bond Model
- (2012) Collin D. Wick Journal of Physical Chemistry C
- Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations
- (2012) Brad A. Bauer et al. THEORETICAL CHEMISTRY ACCOUNTS
- Mg2+/Ca2+ binding to DNA bases: a quantum chemical method and ABEEMσπ/MM fluctuating charge model study
- (2012) Chun-Yang Yu et al. THEORETICAL CHEMISTRY ACCOUNTS
- Theoretical Study of Negative Molecular Ions
- (2011) Jack Simons Annual Review of Physical Chemistry
- Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model
- (2011) Dong-Xia Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Cation−π and π–π Interactions in Aqueous Solution Studied Using Polarizable Potential Models
- (2011) Esam A. Orabi et al. Journal of Chemical Theory and Computation
- Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
- (2011) Pengyu Ren et al. Journal of Chemical Theory and Computation
- Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system
- (2011) Cui Liu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Systemic Investigation of Hydrogen Peroxide Clusters (H2O2)n(n= 1−6) and Liquid-State Hydrogen Peroxide: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics and Molecular Dynamics
- (2011) Chun-Yang Yu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics
- (2011) Lijiang Yang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of Polarizable Models for Molecular Mechanical Calculations I: Parameterization of Atomic Polarizability
- (2011) Junmei Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies
- (2011) Junmei Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water
- (2011) Shuangliang Zhao et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Axial Structure of the Pd(II) Aqua Ion in Solution
- (2011) Daniel T. Bowron et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Structural and Electric Field Effects of Ions in Aqueous Nanodrops
- (2011) James S. Prell et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution
- (2011) Van-Thai Pham et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Structure of Human Telomeric DNA in Crowded Solution
- (2011) Brahim Heddi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Atomistic simulation of ion solvation in water explains surface preference of halides
- (2011) C. Caleman et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
- (2011) Chun-Yang Yu et al. Computational and Theoretical Chemistry
- Studies of a mispaired DNA recognized by a rhodium intercalator based on the ABEEMσπ/MM method
- (2011) Fang-Fang Wang et al. Computational and Theoretical Chemistry
- Chemistry of Hofmeister Anions and Osmolytes
- (2010) Yanjie Zhang et al. Annual Review of Physical Chemistry
- Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics
- (2010) Denis Bucher et al. BIOPHYSICAL JOURNAL
- Molecular Dynamics Simulations of a β-Hairpin Fragment of Protein G by Means of Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics (ABEEMδπ/MM)
- (2010) Shuling Chen et al. CHINESE JOURNAL OF CHEMISTRY
- Study on structures and properties of ammonia clusters (NH3)n (n=1–5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8P fluctuating charge potential model
- (2010) Ling Yu et al. JOURNAL OF CHEMICAL PHYSICS
- Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom
- (2010) Dong-Xia Zhao et al. Journal of Chemical Theory and Computation
- Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field
- (2010) Johnny C. Wu 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
- An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method
- (2010) Shu-Ling Chen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
- (2010) Tianying Yan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of CHARMM Polarizable Force Field for Nucleic Acid Bases Based on the Classical Drude Oscillator Model
- (2010) Christopher M. Baker et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Selective Complexation of K+and Na+in Simple Polarizable Ion-Ligating Systems
- (2010) David L. Bostick et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A Combined Experimental and Theoretical Study of Ion Solvation in LiquidN-Methylacetamide
- (2010) Haibo Yu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Tetramolecular DNA Quadruplexes in Solution: Insights into Structural Diversity and Cation Movement
- (2010) Primož Šket et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator
- (2010) Li Rao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- ABEEMσπ FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE–WATER SYSTEMS
- (2010) CUI LIU et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Two mechanisms of ion selectivity in protein binding sites
- (2010) H. Yu et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Cooperativity in Ion Hydration
- (2010) K. J. Tielrooij et al. SCIENCE
- Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model
- (2010) Shu-Ling Chen et al. THEORETICAL CHEMISTRY ACCOUNTS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Molecular dynamics simulations of N-methylacetamide (NMA) in water by the ABEEM/MM model
- (2009) Ping Qian et al. CANADIAN JOURNAL OF CHEMISTRY
- Effect of Ions on the Structure of Water: Structure Making and Breaking
- (2009) Yizhak Marcus CHEMICAL REVIEWS
- Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: A molecular dynamics study of structure and dynamics of the whole series
- (2009) Magali Duvail et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizable Simulations with Second-Order Interaction Model—Force Field and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy Calculations
- (2009) George A. Kaminski et al. Journal of Chemical Theory and Computation
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Studies on the torsions of nucleic acids using ABEEMσπ/MM method
- (2009) Fang-Fang Wang et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water
- (2009) Yi-Lei Zhao et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Benchmarking Polarizable Molecular Dynamics Simulations of Aqueous Sodium Hydroxide by Diffraction Measurements†
- (2009) Robert Vácha et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the Structure of Water at the Aqueous/Air Interface
- (2009) Yubo Fan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
- (2009) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Exploring Ion Permeation Energetics in Gramicidin A Using Polarizable Charge Equilibration Force Fields
- (2009) Sandeep Patel et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- MOLECULAR DYNAMICS STUDIES ON Fe2+, Co2+, AND Ni2+ AQUEOUS SOLUTIONS BASED ON ABEEM/MM FLUCTUATING CHARGE MODEL
- (2009) QING-MEI GUAN et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Electrospray: From ions in solution to ions in the gas phase, what we know now
- (2009) Paul Kebarle et al. MASS SPECTROMETRY REVIEWS
- Metalloproteins
- (2009) Joshua Finkelstein NATURE
- A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials
- (2009) María Luisa San-Román et al. THEORETICAL CHEMISTRY ACCOUNTS
- Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment
- (2009) Fang-Fang Wang et al. THEORETICAL CHEMISTRY ACCOUNTS
- Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model
- (2009) Ping Qian et al. THEORETICAL CHEMISTRY ACCOUNTS
- Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
- (2009) Pedro E. M. Lopes et al. THEORETICAL CHEMISTRY ACCOUNTS
- Reversible folding/unfolding of small a-helix in explicit solvent investigated by ABEEMσπ/MM
- (2009) Cui Liu et al. Science in China. Series B, Chemistry
- Unraveling Water’s Entropic Mysteries: A Unified View of Nonpolar, Polar, and Ionic Hydration
- (2008) Dor Ben-Amotz et al. ACCOUNTS OF CHEMICAL RESEARCH
- Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
- (2008) Hao Hu et al. Annual Review of Physical Chemistry
- Structural Dynamics of Aqueous Salt Solutions
- (2008) H. J. Bakker CHEMICAL REVIEWS
- Four-stranded nucleic acids: structure, function and targeting of G-quadruplexes
- (2008) Julian Leon Huppert CHEMICAL SOCIETY REVIEWS
- Metal ions in biological catalysis: from enzyme databases to general principles
- (2008) Claudia Andreini et al. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- Induction correction model for rotation of two or three dihedral angles
- (2008) Asbjørn Holt et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator
- (2008) Pedro E. M. Lopes et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Electrostatic Properties of Aqueous Salt Solution Interfaces: A Comparison of Polarizable and Nonpolarizable Ion Models
- (2008) G. Lee Warren et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
- (2008) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- MOLECULAR DYNAMICS STUDIES OF CRAMBIN AND BPTI IN TERMS OF ABEEM/MM METHOD
- (2008) ZHONG-ZHI YANG et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- CHEMISTRY: Getting Specific About Specific Ion Effects
- (2008) D. J. Tobias et al. SCIENCE
- Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM
- (2008) Xin Li et al. Science in China. Series B, Chemistry
- Molecular dynamics study on BPTI aqueous solution by ABEEM/MM fluctuating charge model
- (2008) Guan QingMei et al. Science Bulletin
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now