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。Constant size descriptors for accurate machine learning models of molecular properties
Christopher R. Collins et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry
Maho Nakata et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Global Exploration of Isomers and Isomerization Channels on the Quantum Chemical Potential Energy Surface of H3CNO3
Koichi Ohno et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Bypassing the Kohn-Sham equations with machine learning
Felix Brockherde et al.
NATURE COMMUNICATIONS (2017)
Mapping and classifying molecules from a high-throughput structural database
Sandip De et al.
JOURNAL OF CHEMINFORMATICS (2017)
Go-ICP: A Globally Optimal Solution to 3D ICP Point-Set Registration
Jiaolong Yang et al.
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE (2016)
A fingerprint based metric for measuring similarities of crystalline structures
Li Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of D-Glucose Conformers
Hiroko Satoh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Comparing molecules and solids across structural and alchemical space
Sandip De et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Isomers of Benzene on Its Global Network of Reaction Pathways
Hiroaki Tokoyama et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2015)
A propos of glycosyl cations and the mechanism of chemical glycosylation; the current state of the art
Luis Bohe et al.
CARBOHYDRATE RESEARCH (2015)
In a glycosylation reaction how does a hydroxylic nucleophile find the activated anomeric carbon?
Dennis M. Whitfield
CARBOHYDRATE RESEARCH (2015)
Automated exploration of isomerization and dissociation pathways of ethylene sulfide cation by the global reaction route mapping method
Takaki Tokiwa et al.
CHEMICAL PHYSICS LETTERS (2015)
Electronic spectra from TDDFT and machine learning in chemical space
Raghunathan Ramakrishnan et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis
Heather B. Mayes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
MMDB and VAST+: tracking structural similarities between macromolecular complexes
Thomas Madej et al.
NUCLEIC ACIDS RESEARCH (2014)
Computational Chemistry on Chemical Glycosylations
Hiroko Satoh et al.
TRENDS IN GLYCOSCIENCE AND GLYCOTECHNOLOGY (2014)
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan et al.
SCIENTIFIC DATA (2014)
The difficulty of protein structure alignment under the RMSD
Shuai Cheng Li
ALGORITHMS FOR MOLECULAR BIOLOGY (2013)
Design of chemical glycosyl donors: does changing ring conformation influence selectivity/reactivity?
Hiroko Satoh et al.
CHEMICAL SOCIETY REVIEWS (2013)
Metrics for measuring distances in configuration spaces
Ali Sadeghi et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Machine learning of molecular electronic properties in chemical compound space
Gregoire Montavon et al.
NEW JOURNAL OF PHYSICS (2013)
Plausible transition states for glycosylation reactions
Dennis M. Whitfield
CARBOHYDRATE RESEARCH (2012)
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
The Molecular Mechanism of Enzymatic Glycosyl Transfer with Retention of Configuration: Evidence for a Short-Lived Oxocarbenium-Like Species
Albert Ardevol et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
Similarity-based data mining in files of two-dimensional chemical structures using fingerprint measures of molecular resemblance
Peter Willett
WILEY INTERDISCIPLINARY REVIEWS-DATA MINING AND KNOWLEDGE DISCOVERY (2011)
Linear-time protein 3-D structure searching with insertions and deletions
Tetsuo Shibuya et al.
ALGORITHMS FOR MOLECULAR BIOLOGY (2010)
Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex
Hiroko Satoh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics
Jose Manuel Vasquez-Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
Lorenz C. Blum et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Empirical Bayes hierarchical models for regularizing maximum likelihood estimation in the matrix Gaussian Procrustes problem
Douglas L. Theobald et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures
Douglas L. Theobald et al.
BIOINFORMATICS (2006)
The multiple common point set problem and its application to molecule binding pattern detection
M Shatsky et al.
JOURNAL OF COMPUTATIONAL BIOLOGY (2006)
A new approach for finding a transition state connecting a reactant and a product without initial guess:: applications of the scaled hypersphere search method to isomerization reactions of HCN, (H2O)2, and alanine dipeptide
S Maeda et al.
CHEMICAL PHYSICS LETTERS (2005)
A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
K Ohno et al.
CHEMICAL PHYSICS LETTERS (2004)
No activation barrier synthetic route of glycine from simple molecules (NH3, CH2, and CO2) via carboxylation of ammonium ylide:: a theoretical study by the scaled hypersphere search method
S Maeda et al.
CHEMICAL PHYSICS LETTERS (2004)
Ab initio studies on synthetic routes of glycine from simple molecules via ammonolysis of acetolactone: Applications of the scaled hypersphere search method
S Maeda et al.
CHEMISTRY LETTERS (2004)
Efficient RMSD measures for the comparison of two molecular ensembles
R Bruschweiler
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2003)
MAMMOTH (Matching molecular models obtained from theory): An automated method for model comparison
AR Ortiz et al.
PROTEIN SCIENCE (2002)
Can the stereochemical outcome of glycosylation reactions be controlled by the conformational preferences of the glycosyl donor?
T Nukada et al.
CARBOHYDRATE RESEARCH (2002)
Representation of molecular configurations by CAST coding method
H Satoh et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
Quantitative description of six-membered ring conformations following the IUPAC conformational nomenclature
A Bérces et al.
TETRAHEDRON (2001)
Novel canonical coding method for representation of three-dimensional structures
H Satoh et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)