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。Assessing conformer energies using electronic structure and machine learning methods
Dakota Folmsbee et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)
Understanding Ring Puckering in Small Molecules and Cyclic Peptides
Lucian Chan et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
PubChem in 2021: new data content and improved web interfaces
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2021)
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Philipp Pracht et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation
Lucian Chan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
Stefan Grimme
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations
Brajesh K. Rai et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
Robin Winter et al.
CHEMICAL SCIENCE (2019)
A sobering assessment of small-molecule force field methods for low energy conformer predictions
Ilana Y. Kanal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases
Florian Flachsenberg et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Conformation Generation: The State of the Art
Paul C. D. Hawkins
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods
Luis Simon-Carballido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z=1-86)
Stefan Grimme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity
Mohammad M. Ghahremanpour et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Unique Ring Families: A Chemically Meaningful Description of Molecular Ring Topologies
Adrian Kolodzik et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
Saulius Grazulis et al.
NUCLEIC ACIDS RESEARCH (2012)
Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Ernesto Suarez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
Jingjing Zheng et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
PubChem3D: a new resource for scientists
Evan E. Bolton et al.
JOURNAL OF CHEMINFORMATICS (2011)
Confab - Systematic generation of diverse low-energy conformers
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Intramolecular Hydrogen Bonding in Medicinal Chemistry
Bernd Kuhn et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Crystallography Open Database - an open-access collection of crystal structures
Saulius Grazulis et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)
Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties
Riccardo Baron et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
The 1-D hindered rotor approximation
Jim Pfaendtner et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Ligand configurational entropy and protein binding
Chia-en A. Chang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations
Benjamin A. Ellingson et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
P Vansteenkiste et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Evaluating the accuracy of the quasiharmonic approximation
CE Chang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
V Van Speybroeck et al.
CHEMICAL PHYSICS LETTERS (2005)
Estimating entropies from molecular dynamics simulations
C Peter et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations
P Vansteenkiste et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization
C Bilton et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2000)