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。A Novel Potent and Highly Specific Inhibitor against Influenza Viral N1-N9 Neuraminidases: Insight into Neuraminidase-Inhibitor Interactions
Nongluk Sriwilaijaroen et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
Using DFT methodology for more reliable predictive models: Design of inhibitors of Golgi α-Mannosidase II
Adela Bobovska et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2016)
Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs - An Ab Initio Fragment Molecular Orbital Study
Sundaram Arulmozhiraja et al.
PLOS ONE (2016)
Accurate calculation of the absolute free energy of binding for drug molecules
Matteo Aldeghi et al.
CHEMICAL SCIENCE (2016)
Rational Enzyme Engineering Through Biophysical and Biochemical Modeling
Sandra Acebes et al.
ACS CATALYSIS (2016)
Evidence for a Boat Conformation at the Transition State of GH76 α-1,6-Mannanases-Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Andrew J. Thompson et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
A Golgi-localized two-photon probe for imaging zinc ions
Hardev Singh et al.
CHEMICAL COMMUNICATIONS (2015)
Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns
Maximillian J. S. Phipps et al.
CHEMICAL SOCIETY REVIEWS (2015)
Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate
Rohan J. Williams et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Shigenori Tanaka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Elucidating the relationship between substrate and inhibitor binding to the active sites of tetrameric β-galactosidase
Pratyusha Mogalisetti et al.
CHEMICAL SCIENCE (2014)
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
Christine M. Isborn et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
On the reactivity and selectivity of donor glycosides in glycochemistry and glycobiology: trapped covalent intermediates
Marthe T. C. Walvoort et al.
CHEMICAL SCIENCE (2013)
Realizing the promise of chemical glycobiology
Lai-Xi Wang et al.
CHEMICAL SCIENCE (2013)
The Reaction Coordinate of a Bacterial GH47 alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach
Andrew J. Thompson et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Structure, mechanism and inhibition of Golgi α-mannosidase II
David R. Rose
CURRENT OPINION IN STRUCTURAL BIOLOGY (2012)
Automated design of ligands to polypharmacological profiles
Jeremy Besnard et al.
NATURE (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Exploring chemistry with the fragment molecular orbital method
Dmitri G. Fedorov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
α-D-Mannose derivatives as models designed for selective inhibition of Golgi α-mannosidase II
Monika Polakova et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2011)
Structural Investigation of the Binding of 5-Substituted Swainsonine Analogues to Golgi α-Mannosidase II
Douglas A. Kuntz et al.
CHEMBIOCHEM (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Molecular Mechanism of the Glycosylation Step Catalyzed by Golgi α-Mannosidase II: A QM/MM Metadynamics Investigation
Luis Petersen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Theoretical analysis of intermolecular interactions of selected residues of triosephosphate isomerase from Trypanosoma cruzi with its inhibitor 3-(2-benzothiazolylthio)-1-propanesulfonic acid
Rodrigo Chavez-Calvillo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
The Molecular Basis of Inhibition of Golgi α-Mannosidase II by Mannostatin A
Douglas A. Kuntz et al.
CHEMBIOCHEM (2009)
Suppressive effects of swainsonine on C6 glioma cell in vitro and in vivo
Ji-Yuan Sun et al.
PHYTOMEDICINE (2009)
Probing the substrate specificity of Golgi α-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant
Wei Zhong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Golgi α-mannosidase II cleaves two sugars sequentially in the same catalytic site
Niket Shah et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Very fast prediction and rationalization of pKa values for protein-ligand complexes
Delphine C. Bas et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Inhibition of the growth of human gastric carcinoma in vivo and in vitro by swainsonine
J.-Y. Sun et al.
PHYTOMEDICINE (2007)
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
Rafal Podeszwa et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations
Zheng-Li Cai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Structural basis of the inhibition of Golgi α-mannosidase II by mannostatin A and the role of the thiomethyl moiety in ligand-protein interactions
Sameer P. Kawatkar et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers
R Podeszwa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Selective inhibition of glycosidases by feedback prodrugs
Jun Guo et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Very fast empirical prediction and rationalization of protein pKa values
H Li et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting
R Bukowski et al.
CHEMICAL PHYSICS LETTERS (2005)
Synthesis of aminocyclopentanols: alpha-D-galacto configured sugar mimics
M Bojstrup et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2005)
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Understanding noncovalent interactions: Ligand binding energy and catalytic efficiency from ligand-induced reductions in motion within receptors and enzymes
DH Williams et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Limits of stimulation of proliferation and differentiation of bone marrow cells of mice treated with swainsonine
OA Oredipe et al.
INTERNATIONAL IMMUNOPHARMACOLOGY (2003)
The process of structure-based drug design
AC Anderson
CHEMISTRY & BIOLOGY (2003)
Dispersion energy from density-functional theory description of monomers
AJ Misquitta et al.
PHYSICAL REVIEW LETTERS (2003)
Cyclopentanes from N-amino-glyconolactams. A synthesis of mannostatin A
GX Hu et al.
CHEMICAL COMMUNICATIONS (2003)
Golgi α-mannosidase II deficiency in vertebrate systems:: implications for asparagine-linked oligosaccharide processing in mammals
KW Moremen
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2002)
Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective
GM Verkhivker et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2002)
Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods
JJ Klicic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Structure of Golgi α-mannosidase II:: a target for inhibition of growth and metastasis of cancer cells
JMH van den Elsen et al.
EMBO JOURNAL (2001)
Negative regulation of T-cell activation and autoimmunity by Mgat5 N-glycosylation
M Demetriou et al.
NATURE (2001)
Deciphering common failures in molecular docking of ligand-protein complexes
GM Verkhivker et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2000)
Nature and importance of three-body interactions in the (H2O)2HCl trimer
A Milet et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)
分享论文
