Related references
Note: Only part of the references are listed.Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides
Miho Isegawa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy
Xianwei Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches
Michal Kolar et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
Mark S. Gordon et al.
CHEMICAL REVIEWS (2012)
Effects of solvent on weak halogen bonds: Density functional theory calculations
Yunxiang Lu et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Second-order many-body perturbation study of ice Ih
Xiao He et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules
Hai-Anh Le et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules
Nicholas J. Mayhall et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Folding of a Helix Is Critically Stabilized by Polarization of Backbone Hydrogen Bonds: Study in Explicit Water
Li L. Duan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Mass spectrometry and ion mobility spectrometry of G-quadruplexes. A study of solvent effects on dimer formation and structural transitions in the telomeric DNA sequence d(TAGGGTTAGGGT)
Ruben Ferreira et al.
METHODS (2012)
Sampling protein motion and solvent effect during ligand binding
Vittorio Limongelli et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Simulation Studies of Protein Folding/Unfolding Equilibrium under Polar and Nonpolar Confinement
Jianhui Tian et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Continuous surface charge polarizable continuum models of solvation. I. General formalism
Giovanni Scalmani et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Divide and Conquer Hartree-Fock Calculations on Proteins
Xiao He et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
Shugui Hua et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces
Adrian W. Lange et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations
Toshihiko Sawada et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Structural and Interaction Analysis of Helical Heparin Oligosaccharides With the Fragment Molecular Orbital Method
Toshihiko Sawada et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Convergence and Heterogeneity in Peptide Folding with Replica Exchange Molecular Dynamics
Edmund Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies
Jonathan M. Mullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Importance of Dispersion and Electron Correlation in ab Initio Protein Folding
Xiao He et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding
Kazutomo Takematsu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Optimized Molecular Dynamics Force Fields Applied to the Helix-Coil Transition of Polypeptides
Robert B. Best et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Developing polarized protein-specific charges for protein dynamics:: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin
Changge Ji et al.
BIOPHYSICAL JOURNAL (2008)
Application of the electrostatically embedded many-body expansion to microsolvation of ammonia in water clusters
Anastassia Sorkin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters
Pradipta Bandyopadhyay
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Ab initio energies of nonconducting crystals by systematic fragmentation
Heather M. Netzloff et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Change in a protein's electronic structure induced by an explicit solvent:: An ab initio fragment molecular orbital study of ubiquitin
Yuto Komeiji et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Electrostatically embedded many-body correlation energy, with applications to the calculation of accurate second-order Moller-Plesset perturbation theory energies for large water clusters
Erin E. Dahlke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Efficient and accurate calculations on the electronic structure of B-type poly(dG)•poly(dC) DNA by elongation method:: First step toward the understanding of the biological properties of aperiodic DNA
Yuuichi Orimoto et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Drug target interaction energies by the kernel energy method in aminoglycoside drugs and ribosomal A site RNA targets
Lulu Huang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Electrostatically embedded many-body expansion for large systems, with applications to water clusters
Erin E. Dahlke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Accuracy and efficiency of electronic energies from systematic molecular fragmentation
Michael A. Collins et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
V. Ganesh et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new quantum method for electrostatic solvation energy of protein
Ye Mei et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation
X. H. Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
DG Fedorov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy
Xiao He et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Evaluation of the field-adapted ADMA approach: absolute and relative energies of crambin and derivatives
TE Exner et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations
X He et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules
SH Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Quantum study of mutational effect in binding of efavirenz to HIV-1 RT
Y Mei et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
An efficient approach for ab initio energy calculation of biopolymers -: art. no. 184105
XH Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Approximate ab initio energies by systematic molecular fragmentation -: art. no. 154102
V Deev et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A new method for direct calculation of total energy of protein
X He et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals
K Babu et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
An efficient linear scaling method for ab initio calculation of electron density of proteins
AM Gao et al.
CHEMICAL PHYSICS LETTERS (2004)
The field-adapted ADMA approach: Introducing point charges
TE Exner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy
DW Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface
H Li et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach
K Babu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Ab initio-quality electrostatic potentials for proteins: An application of the ADMA approach
TE Exner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Fragment molecular orbital method: use of approximate electrostatic potential
T Nakano et al.
CHEMICAL PHYSICS LETTERS (2002)
A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing
PN Day et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
