相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
Chuan Tian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Fernand Spiegelman et al.
ADVANCES IN PHYSICS-X (2020)
DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex
Sayan Maity et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation study
Niko Prasetyo et al.
COMPUTATIONAL MATERIALS SCIENCE (2019)
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Benjamin P. Pritchard et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications
Thomas S. Hofer et al.
FRONTIERS IN CHEMISTRY (2018)
An Algorithm for Adaptive QC/MM Simulations
Martin J. Field
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Optimizing link atom parameters for DNA QM/MM simulations
Manuel Hitzenberger et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces
Thomas S. Hofer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
James A. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications
Xiya Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: from complex chemistry to proton-transfer reactions and interfaces
Thomas S. Hofer
PURE AND APPLIED CHEMISTRY (2014)
Semiempirical quantum-chemical methods
Walter Thiel
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Exploiting the capabilities of quantum chemical simulations to characterise the hydration of molecular compounds
Alexander K. H. Weiss et al.
RSC ADVANCES (2013)
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
Nathan Schmid et al.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2011)
Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
Stephen J. Fox et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Density-Functional Based Tight-Binding: an Approximate DFT Method
Augusto F. Oliveira et al.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2009)
Basis set exchange: A community database for computational sciences
Karen L. Schuchardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
QM/MM studies of enzymes
Hans Martin Senn et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2007)
Comparison of multiple amber force fields and development of improved protein backbone parameters
Viktor Hornak et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions
G. Andres Cisneros et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM-MD procedure for accurate simulations of ions and complexes
BM Rode et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Multicentered valence electron effective potentials:: A solution to the link atom problem for ground and excited electronic states
P Slavícek et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Structural changes of region 1-16 of the Alzheimer disease amyloid β-peptide upon zinc binding and in vitro aging
S Zirah et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2006)
Efficient silicon surface and cluster modeling using quantum capping potentials
GA DiLabio et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods -: art. no. 024114
YK Zhang
JOURNAL OF CHEMICAL PHYSICS (2005)
Variational optimization of effective atom centered potentials for molecular properties
OA von Lilienfeld et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method
K Yasuda et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
C Oostenbrink et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method
P Amara et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
GA DiLabio et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Molecular dynamics simulations of biological reactions
A Warshel
ACCOUNTS OF CHEMICAL RESEARCH (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Application of an approximate density-functional method to sulfur containing compounds
TA Niehaus et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Effective group potentials. 1. Method
R Poteau et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
