|
GLYCAM06: A generalizable biomolecular force field. Carbohydrates: GLYCAM06
|
journal
|
September 2007 |
|
Evaluating the accuracy of theoretical one‐bond 13C─13C scalar couplings and their ability to predict structure in a natural product
|
journal
|
June 2017 |
|
Biomolecular simulation and modelling: status, progress and prospects
|
journal
|
July 2008 |
|
Verification of the Projection Resultant Method for Two-Bond13C–13C Coupling Sign Determinations in Carbohydrates
|
journal
|
July 1996 |
|
Conformational Populations of β-(1→4) O -Glycosidic Linkages Using Redundant NMR J -Couplings and Circular Statistics
|
journal
|
March 2017 |
|
Investigation of Carbohydrate Recognition via Computer Simulation
|
journal
|
April 2015 |
|
Comparison of Carbohydrate Force Fields in Molecular Dynamics Simulations of Protein–Carbohydrate Complexes
|
journal
|
March 2021 |
|
Continuous surface charge polarizable continuum models of solvation. I. General formalism
|
journal
|
March 2010 |
|
Two-bond 13C–13C spin-coupling constants in saccharides: dependencies on exocyclic hydroxyl group conformation
|
journal
|
January 2021 |
|
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
|
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
|
journal
|
August 1997 |
|
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
|
journal
|
April 2012 |
|
Geminal 2 J CCH Spin−Spin Coupling Constants as Probes of the φ Glycosidic Torsion Angle in Oligosaccharides
|
journal
|
June 2005 |
|
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates
|
journal
|
February 2019 |
|
Solvent interactions determine carbohydrate conformation
|
journal
|
August 2001 |
|
Algorithms for macromolecular dynamics and constraint dynamics
|
journal
|
November 1977 |
|
MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
|
journal
|
June 2022 |
|
13 C− 13 C NMR Spin−Spin Coupling Constants in Saccharides: Structural Correlations Involving All Carbons in Aldohexopyranosyl Rings
|
journal
|
September 2007 |
|
O -Acetyl Side-Chains in Monosaccharides: Redundant NMR Spin-Couplings and Statistical Models for Acetate Ester Conformational Analysis
|
journal
|
December 2016 |
|
Sensitivity Improvement and New Acquisition Scheme of Heteronuclear Active-Coupling-Pattern-Tilting Spectroscopy
|
journal
|
February 2000 |
|
Torsional effects on the one-bond 13C-13C spin coupling constant in ethylene glycol: insights into the behavior of 1JCC in carbohydrates
|
journal
|
November 1993 |
|
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH
|
journal
|
October 2013 |
|
Conformational Studies of Oligosaccharides
|
journal
|
July 2020 |
|
Long-range carbon—proton coupling constants: Application to conformational studies of oligosaccharides
|
journal
|
December 1988 |
|
Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory
|
journal
|
September 2000 |
|
Molecular dynamics with coupling to an external bath
|
journal
|
October 1984 |
|
DFT Calculation of NMR J FF Spin−Spin Coupling Constants in Fluorinated Pyridines
|
journal
|
June 2002 |
|
New NMR Tools for Characterizing the Dynamic Conformations and Interactions of Oligosaccharides
|
journal
|
December 2013 |
|
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
|
journal
|
January 1980 |
|
13 C– 13 C spin-coupling constants in crystalline 13 C-labeled saccharides: conformational effects interrogated by solid-state 13 C NMR spectroscopy
|
journal
|
January 2019 |
|
Hydroxymethyl Group Conformation in Saccharides: Structural Dependencies of 2 J HH , 3 J HH , and 1 J CH Spin−Spin Coupling Constants
|
journal
|
February 2002 |
|
Use of Circular Statistics To Model αMan-(1→2)-αMan and αMan-(1→3)-α/βMan O -Glycosidic Linkage Conformation in 13 C-Labeled Disaccharides and High-Mannose Oligosaccharides
|
journal
|
December 2018 |
|
A new mixing of Hartree–Fock and local density‐functional theories
|
journal
|
January 1993 |
|
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
|
journal
|
March 1972 |
|
Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analysis Method (WHAM)
|
journal
|
January 2015 |
|
Predicting the Structures of Glycans, Glycoproteins, and Their Complexes
|
journal
|
June 2018 |
|
Two- and Three-bond 13C--1H Couplings in Some Carbohydrates.
|
journal
|
January 1977 |
|
Synthesis and O -Glycosidic Linkage Conformational Analysis of 13 C-Labeled Oligosaccharide Fragments of an Antifreeze Glycolipid
|
journal
|
January 2019 |
|
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
|
journal
|
December 2000 |
|
Comparison of simple potential functions for simulating liquid water
|
journal
|
July 1983 |
|
Comprehensive characterization of oligosaccharide conformational ensembles with conformer classification by free-energy landscape via reproductive kernel Hilbert space
|
journal
|
January 2021 |
|
Three-Bond C−O−C−C Spin-Coupling Constants in Carbohydrates: Development of a Karplus Relationship
|
journal
|
November 1998 |
|
Two-bond 13C-13C spin-coupling constants in carbohydrates: effect of structure on coupling magnitude and sign
|
journal
|
January 1996 |
|
The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy
|
journal
|
November 2014 |