Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems

Catalytic roles of βLys87 in tryptophan synthase: 15N solid state NMR studies

(2015) Bethany G. Caulkins et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

51V NMR Crystallography of Vanadium Chloroperoxidase and Its Directed Evolution P395D/L241V/T343A Mutant: Protonation Environments of the Active Site

(2015) Rupal Gupta et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts

(2014) Qi Gao et al.   CHEMICAL PHYSICS LETTERS

Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters

(2014) Sean T. Holmes et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels

(2014) Denis Flaig et al.   Journal of Chemical Theory and Computation

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

(2014) Casper Steinmann et al.   Journal of Chemical Theory and Computation

Protein Apparent Dielectric Constant and Its Temperature Dependence from Remote Chemical Shift Effects

(2014) Liaoyuan An et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protonation States of the Tryptophan Synthase Internal Aldimine Active Site from Solid-State NMR Spectroscopy: Direct Observation of the Protonated Schiff Base Linkage to Pyridoxal-5′-Phosphate

(2014) Bethany G. Caulkins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the accuracy of the GIAO-DFT calculation of15N NMR chemical shifts of the nitrogen-containing heterocycles - a gateway to better agreement with experiment at lower computational cost

(2014) Dmitry O. Samultsev et al.   MAGNETIC RESONANCE IN CHEMISTRY

NMR Crystallography of Enzyme Active Sites: Probing Chemically Detailed, Three-Dimensional Structure in Tryptophan Synthase

(2013) Leonard J. Mueller et al.   ACCOUNTS OF CHEMICAL RESEARCH

Allostery and Substrate Channeling in the Tryptophan Synthase Bienzyme Complex: Evidence for Two Subunit Conformations and Four Quaternary States

(2013) Dimitri Niks et al.   BIOCHEMISTRY

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

(2013) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model

(2013) Tong Zhu et al.   Journal of Chemical Theory and Computation

Systematic Study of Locally Dense Basis Sets for NMR Shielding Constants

(2013) David M. Reid et al.   Journal of Chemical Theory and Computation

On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi

(2013) Lin Li et al.   Journal of Chemical Theory and Computation

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

(2013) Sophie Sumner et al.   Journal of Chemical Theory and Computation

Protein Dielectric Constants Determined from NMR Chemical Shift Perturbations

(2013) Predrag Kukic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio NMR chemical-shift calculations based on the combined fragmentation method

(2013) Hwee-Jia Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linear-scaling self-consistent field methods for large molecules

(2013) Jörg Kussmann et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

(2012) Andrea Frank et al.   Journal of Chemical Theory and Computation

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

(2012) Denis Flaig et al.   Journal of Chemical Theory and Computation

Solid-State NMR Crystallography through Paramagnetic Restraints

(2012) Claudio Luchinat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

(2012) Tong Zhu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method

(2011) Matthias Beer et al.   JOURNAL OF CHEMICAL PHYSICS

Regression Formulas for Density Functional Theory Calculated1H and13C NMR Chemical Shifts in Toluene-d8

(2011) Ivan A. Konstantinov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

(2011) Andrea Frank et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules

(2010) Teobald Kupka et al.   Journal of Chemical Theory and Computation

NMR Crystallography of Campho[2,3-c]pyrazole (Z′ = 6): Combining High-Resolution1H-13C Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations

(2010) Amy L. Webber et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

(2010) Elodie Salager et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

X-ray and NMR Crystallography in an Enzyme Active Site: The Indoline Quinonoid Intermediate in Tryptophan Synthase

(2010) Jinfeng Lai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantitative prediction of gas-phase O17 nuclear magnetic shielding constants

(2009) Alexander A. Auer   JOURNAL OF CHEMICAL PHYSICS

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

(2009) Rupal Jain et al.   JOURNAL OF ORGANIC CHEMISTRY

Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size

(2008) Erin R. Johnson et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Tryptophan synthase: the workings of a channeling nanomachine

(2008) Michael F. Dunn et al.   TRENDS IN BIOCHEMICAL SCIENCES