4.4 Article

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

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。
Article Chemistry, Medicinal

A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules

Jacob Poehlsgaard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Medicinal

PDB Ligand Conformational Energies Calculated Quantum-Mechanically

Markus Sitzmann et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Medicinal

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Johannes Kirchmair et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Physical

Comparison of the performance of exact-exchange-based density functional methods

Fenglai Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

The Effect of Newly Developed OPLS-AA Alanyl Radical Parameters on Peptide Secondary Structure

Michael C. Owen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

Devleena Shivakumar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Biochemistry & Molecular Biology

Can we really do computer-aided drug design?

Matthew Segall

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Biochemistry & Molecular Biology

Molecular simulation methods in drug discovery: a prospective outlook

Xavier Barril et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Biochemistry & Molecular Biology

Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation

Dmitry Lupyan et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Chemistry, Medicinal

A Frozen Analogue Approach to Aminopyridinylimidazoles Leading to Novel and Promising p38 MAP Kinase Inhibitors

Roland Selig et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Article Chemistry, Medicinal

Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides

Paul Bamborough et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Article Chemistry, Medicinal

Oxadiazoles in Medicinal Chemistry

Jonas Bostrom et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Article Chemistry, Physical

Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation

John C. Heckel et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

Predicting Autoxidation Stability of Ether- and Amide-Based Electrolyte Solvents for Li-Air Batteries

Vyacheslav S. Bryantsev et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

Hyungjun Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Multidisciplinary

Substrate-Assisted Catalytic Mechanism of O-GIcNAc Transferase Discovered by Quantum Mechanics/Molecular Mechanics Investigation

Igor Tvaroska et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Multidisciplinary

Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles

Jing Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

A pass too far: dissociation of internal energy selected paracyclophane cations, theory and experiment

Patrick Hemberger et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Multidisciplinary Sciences

On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities

Lingle Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)

Article Chemistry, Medicinal

Oxidative Metabolism of a Quinoxaline Derivative by Xanthine Oxidase in Rodent Plasma

Raman Sharma et al.

CHEMICAL RESEARCH IN TOXICOLOGY (2011)

Article Chemistry, Multidisciplinary

The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism

Daniel Aravena et al.

CHEMISTRY-A EUROPEAN JOURNAL (2011)

Article Chemistry, Inorganic & Nuclear

Ni-2,3-thiophenedithiolate Anions in New Architectures: An In-Line Mixed-Valence Ni Dithiolene (Ni4-S12) Cluster

Ana I. S. Neves et al.

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2011)

Article Chemistry, Physical

IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism

Jianing Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

Thomas F. Hughes et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Shared-Memory Parallelization of the TURBOMOLE Programs AOFORCE, ESCF, and EGRAD: How to Quickly Parallelize Legacy Code

Christoph van Wuellen

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Structure of the Indole-Benzene Dimer Revisited

Himansu S. Biswal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Quantum Mechanical/Molecular Mechanical Study of the HDV Ribozyme: Impact of the Catalytic Metal Ion on the Mechanism

Abir Ganguly et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Physical

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Roberto Peverati et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Physical

Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes

Vyacheslav S. Bryantsev et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Multidisciplinary

Remarkable Stereospecific Conjugate Additions to the Hsp90 Inhibitor Celastrol

Lada Klaic et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Multidisciplinary

Insights into the Different Dioxygen Activation Pathways of Methane and Toluene Monooxygenase Hydroxylases

Arteum D. Bochevarov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Multidisciplinary

Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines

Ana Z. Gonzalez et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Inorganic & Nuclear

Functionalization of Rhenium Aryl Bonds by O-Atom Transfer

Steven M. Bischof et al.

ORGANOMETALLICS (2011)

Article Chemistry, Inorganic & Nuclear

Synthesis and Characterization of the κ2-acac-O,O Complex OsIV(acac)2PhCl and Study of CH Activation with Benzene

Kenneth J. H. Young et al.

ORGANOMETALLICS (2011)

Article Multidisciplinary Sciences

Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry

Albert C. Fahrenbach et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Article Chemistry, Multidisciplinary

NWChem: scalable parallel computational chemistry

H. J. J. van Dam et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Medicinal

SAR of tertiary carbinamine derived BACE1 inhibitors: Role of aspartate ligand amine pKa in enzyme inhibition

Hemaka A. Rajapakse et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)

Review Chemistry, Medicinal

QSAR in the Pharmaceutical Research Setting: QSAR Models for Broad, Large Problems

D. G. Sprous et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2010)

Article Chemistry, Inorganic & Nuclear

Extended Fe-4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

Silvia Gomez-Coca et al.

DALTON TRANSACTIONS (2010)

Article Chemistry, Inorganic & Nuclear

Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17 Complexes-A Density Functional Theory Approach

Eduard Cremades et al.

INORGANIC CHEMISTRY (2010)

Article Chemistry, Physical

Property-optimized Gaussian basis sets for molecular response calculations

Dmitrij Rappoport et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC

Michelle Lynn Hall et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

Jun Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Medicinal

Factor Xa Inhibitors: Next-Generation Antithrombotic Agents

Donald J. P. Pinto et al.

JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Chemistry, Medicinal

Intramolecular Hydrogen Bonding in Medicinal Chemistry

Bernd Kuhn et al.

JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Chemistry, Physical

Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory

Marten S. G. Ahlquist

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2010)

Article Chemistry, Physical

A computational study of phosphine ligand effects in Suzuki-Miyaura coupling

Jesus Jover et al.

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2010)

Article Chemistry, Multidisciplinary

Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

Steven G. Smith et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

E-Type Delayed Fluorescence of a Phosphine-Supported Cu2(μ-NAr2)2 Diamond Core: Harvesting Singlet and Triplet Excitons in OLEDs

Joseph C. Deaton et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Mechanism of Selective Halogenation by SyrB2: A Computational Study

Tomasz Borowski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Structural evolution during the reduction of chemically derived graphene oxide

Akbar Bagri et al.

NATURE CHEMISTRY (2010)

Article Multidisciplinary Sciences

Atomic-Level Characterization of the Structural Dynamics of Proteins

David E. Shaw et al.

SCIENCE (2010)

Article Chemistry, Multidisciplinary

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

Erin R. Johnson et al.

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2009)

Article Chemistry, Multidisciplinary

C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium

Marten Ahlquist et al.

CHEMICAL COMMUNICATIONS (2009)

Article Biochemistry & Molecular Biology

Long-timescale molecular dynamics simulations of protein structure and function

John L. Klepeis et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2009)

Article Chemistry, Inorganic & Nuclear

Theoretical Methods Enlighten Magnetic Properties of a Family of Mn6 Single-Molecule Magnets

Eduard Cremades et al.

INORGANIC CHEMISTRY (2009)

Article Chemistry, Medicinal

Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances

Chenzhong Liao et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)

Article Chemistry, Physical

Localized Orbital Corrections for the Barrier Heights in Density Functional Theory

Michelle Lynn Hall et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism

Li Tian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

Guillaume Fayet et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)

Article Chemistry, Inorganic & Nuclear

Metathesis of carbonyl containing olefins by 2nd generation Ru alkylidene catalysts: A computational study

Serguei Fomine et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2009)

Article Chemistry, Medicinal

Ionization-Specific Prediction of Blood-Brain Permeability

Kiril Lanevskij et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2009)

Article Chemistry, Physical

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

Peter Comba et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane

Edward Harder et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Computational Modeling of the Electronic Structure of Oligothiophenes with Various Side Chains

Ting Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Chemistry, Multidisciplinary

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

Severin T. Schneebeli et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation

Daniel H. Ess et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Frustrated Rotations in Single-Molecule Junctions

Young S. Park et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Mechanism for Activation of Molecular Oxygen by cis- and trans-(Pyridine)2Pd(OAc)H: Pd0 versus Direct Insertion

Jason M. Keith et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts

Marten Ahlquist et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Oxy-Functionalization of Nucleophilic Rhenium(I) Metal Carbon Bonds Catalyzed by Selenium(IV)

William J. Tenn et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes

Tissa Sajoto et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Many-Body Polarization Effects and the Membrane Dipole Potential

Edward Harder et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

A bonding model for gold(I) carbene complexes

Diego Benitez et al.

NATURE CHEMISTRY (2009)

Article Materials Science, Multidisciplinary

An amphiphilic C60 penta-addition derivative as a new U-type molecular rectifier

Sandhyarani Acharya et al.

ORGANIC ELECTRONICS (2009)

Article Materials Science, Multidisciplinary

Synthesis of cyanated tetracenes as the organic semiconductors

An Li et al.

ORGANIC ELECTRONICS (2009)

Article Multidisciplinary Sciences

Unexpected electron transfer mechanism upon AdoMet cleavage in radical SAM proteins

Yvain Nicolet et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

Article Chemistry, Physical

Chemical reactivity of second-row transition metal clusters from Huckel-type calculations

Gaston Berthier et al.

THEORETICAL CHEMISTRY ACCOUNTS (2009)

Article Chemistry, Medicinal

Comparative Evaluation of in Silico pKa Prediction Tools on the Gold Standard Dataset

Gyoergy T. Balogh et al.

QSAR & COMBINATORIAL SCIENCE (2009)

Article Physics, Applied

High-efficiency, low-voltage phosphorescent organic light-emitting diode devices with mixed host

Marina E. Kondakova et al.

JOURNAL OF APPLIED PHYSICS (2008)

Review Chemistry, Physical

Density functional localized orbital corrections for transition metals

David Rinaldo et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Multidisciplinary

Ab-initio simulations of materials using VASP: Density-functional theory and beyond

Juergen Hafner

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

DFT models for active sites on high temperature water-gas shift catalysts

R. M. Van Natter et al.

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2008)

Article Chemistry, Physical

ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

Kimberly Chenoweth et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Multidisciplinary

Characterization of solid-state dye-sensitized solar cells utilizing high absorption coefficient metal-free organic dyes

Wendy H. Howie et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Biology

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Eduardo M. Sproviero et al.

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES (2008)

Review Chemistry, Physical

Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges

Aleksandr V. Marenich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Review Chemistry, Physical

General performance of density functionals

Sergio Filipe Sousa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Biochemical Research Methods

Benchmarking and validating algorithms that estimate pKa values of drugs based on their molecular structures

Milan Meloun et al.

ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2007)

Article Chemistry, Physical

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

Thomas D. Rasmussen et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)

Article Chemistry, Multidisciplinary

Intermediates in dioxygen activation by methane monooxygenase: A QM/MM study

David Rinaldo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Electrochemistry

Reversible intercalation of fluoride-anion receptor complexes in graphite

William C. West et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2007)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

Comparison of multiple amber force fields and development of improved protein backbone parameters

Viktor Hornak et al.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)

Article Biochemistry & Molecular Biology

The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

Per E. M. Siegbahn

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

Article Biophysics

Simulation-based methods for interpreting X-ray data from lipid bilayers

JB Klauda et al.

BIOPHYSICAL JOURNAL (2006)

Review Chemistry, Multidisciplinary

Integrated modeling program, applied chemical theory (IMPACT)

JL Banks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Review Chemistry, Multidisciplinary

Benchmarking approximate density functional theory.: I.: s/d excitation energies in 3d transition metal cations

MC Holthausen

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Quantum mechanics/molecular mechanics calculations of the vanadium dependent chloroperoxidase

JY Kravitz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods

YX Cao et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Medicinal

Evaluation of computational chemistry methods: Crystallographic and cheminformatics analysis of aminothiazole methoximes

T Ercanli et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

Article Chemistry, Physical

Molecular (hyper)polarizabilities computed by pseudospectral methods

YX Cao et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Medicinal

Do Fukui function maxima relate to sites of metabolism? A critical case study

ME Beck

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

Article Chemistry, Physical

Pseudospectral local second-order Moller-Plesset methods for computation of hydrogen bonding energies of molecular pairs

GA Kaminski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Quantum interference in polycyclic hydrocarbon molecular wires

D Walter et al.

CHEMICAL PHYSICS (2004)

Article Chemistry, Multidisciplinary

Dioxygen activation in methane monooxygenase: A theoretical study

BF Gherman et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Article Chemistry, Multidisciplinary

Cytochrome P450CAM enzymatic catalysis cycle: A quantum mechanics molecular mechanics study

V Guallar et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Article Chemistry, Multidisciplinary

A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes

WQ Deng et al.

NANO LETTERS (2004)

Review Biotechnology & Applied Microbiology

Docking and scoring in virtual screening for drug discovery: Methods and applications

DB Kitchen et al.

NATURE REVIEWS DRUG DISCOVERY (2004)

Article Chemistry, Physical

First-shell solvation of ion pairs: Correction of systematic errors in implicit solvent models

ZY Yu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Multidisciplinary

Ureases:: Quantum chemical calculations on cluster models

D Suárez et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Chemistry, Physical

Density functional theory study of benzene oxidation over Fe-ZSM-5

JA Ryder et al.

JOURNAL OF CATALYSIS (2003)

Article Physics, Multidisciplinary

Shock waves in high-energy materials: The initial chemical events in nitramine RDX

A Strachan et al.

PHYSICAL REVIEW LETTERS (2003)

Article Chemistry, Physical

The dehydrogenation and cracking reactions of isobutane over the ZSM-5 zeolite

I Milas et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Multidisciplinary

Reversible dioxygen binding to hemerythrin

M Wirstam et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Chemistry, Physical

Computer simulation of a green chemistry room-temperature ionic solvent

CJ Margulis et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Physical

Force field validation using protein side chain prediction

MP Jacobson et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Multidisciplinary

A density functional study of O-O bond cleavage for a biomimetic non-heme iron complex demonstrating an FeV-intermediate

A Bassan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Multidisciplinary

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

F De Proft et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Multidisciplinary

Absolute pKa determinations for substituted phenols

MD Liptak et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Review Biochemistry & Molecular Biology

New developments in applying quantum mechanics to proteins

V Gogonea et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2001)

Article Chemistry, Physical

Methane partial oxidation in iron zeolites: theory versus experiment

PP Knops-Gerrits et al.

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2001)

Article Chemistry, Multidisciplinary

Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle

BD Dunietz et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)