Citation Impact
Citing Papers
Halogen bonds in biological molecules
2004 Standout
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
1996
QM/MM Methods for Biomolecular Systems
2009 Standout
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
2002
Open Babel: An open chemical toolbox
2011 Standout
Crystal structure of a SNARE complex involved in synaptic exocytosis at 2.4 Å resolution
1998 StandoutNature
Adjuvant lipidoid-substituted lipid nanoparticles augment the immunogenicity of SARS-CoV-2 mRNA vaccines
2023 StandoutNobel
High-resolution crystal structure of human protease-activated receptor 1
2012 StandoutNatureNobel
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
2009 Standout
First Steps of Retinal Photoisomerization in Proteorhodopsin
2006 StandoutNobel
Structure and function of an irreversible agonist-β2 adrenoceptor complex
2011 StandoutNatureNobel
Experimentally observed conformation‐dependent geometry and hidden strain in proteins
1996
Screening of the Pan-African Natural Product Library Identifies Ixoratannin A-2 and Boldine as Novel HIV-1 Inhibitors
2015 StandoutNobel
Ab initio self‐consistent field and potential‐dependent partial equalization of orbital electronegativity calculations of hydration properties of N‐acetyl‐N′‐methyl‐alanineamide
1990
An Orientation-dependent Hydrogen Bonding Potential Improves Prediction of Specificity and Structure for Proteins and Protein–Protein Complexes
2003 StandoutNobel
Comparison of multiple Amber force fields and development of improved protein backbone parameters
2006 Standout
Development and testing of a general amber force field
2004 Standout
Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
2004 Standout
Structure and dynamics of the M3 muscarinic acetylcholine receptor
2012 StandoutNatureNobel
Basic conformers in ?-peptides
1999
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
1996 Standout
Systematic corrections to Flory–Huggins theory: Polymer–solvent–void systems and binary blend–void systems
1988 StandoutNobel
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
1995
Conformational transitions and geometry differences between low‐energy conformers of N‐acetyl‐N′‐methyl alanineamide: An ab initio study at the 4‐21G level with gradient relaxed geometries
1984
Supramolecular Polymerization
2009 Standout
A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile
2004
Intercalation of Transition Metals into Stacked Benzene Rings: A Model Study of the Intercalation of Transition Metals into Bilayered Graphene
2011
Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
1994
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Molecular mechanics. The MM3 force field for alkenes
1990
SWISS-MODEL: homology modelling of protein structures and complexes
2018 Standout
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
2015 Standout
GROMACS: A message-passing parallel molecular dynamics implementation
1995 Standout
Theory of semi-dilute polymer solutions. I. Static property in a good solvent
1983
Chain-length distribution in a model of equilibrium polymerization
1992
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
General atomic and molecular electronic structure system
1993 Standout
Conceptual Density Functional Theory
2003 Standout
Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution
1998
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
1995
Electrophilicity Index
2006 Standout
Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels
2002
Local geometry maps and conformational transitions between low-energy conformers of N-acetyl-N′-methyl glycine amide: An ab initio study at the 4–21g level with gradient relaxed geometries
1985
β-Peptides: From Structure to Function
2001 Standout
On the use of conformationally dependent geometry trends from ab initio dipeptide and oligopeptide studies in empirical peptide modeling
1991
Organic Carbonates
1996 Standout
Hydrazino Peptides as Foldamers: An Extension of the β-Peptide Concept
2000
Stereostructure of (−)-Chloropeptin I, a Novel Inhibitor of gp120−CD4 Binding, via High- Temperature Molecular Dynamics, Monte Carlo Conformational Searching, and NMR Spectroscopy
1996 StandoutNobel
Molecular mechanics (MM4) calculations on alkenes
1996
A Field Guide to Foldamers
2001 Standout
Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields
1997
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
1996
Alanyl dipeptide potential‐derived net atomic charges and bond dipoles, and their variation with molecular conformation
1990
Theoretical Studies of β-Peptide Models
1998
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
2001 Standout
AMBER torsional parameters for the peptide backbone
1992
Renormalization of polymer networks and stars
1992
Speed Limit for Triplet-Exciton Transfer in Solid-State PbS Nanocrystal-Sensitized Photon Upconversion
2017 StandoutNobel
Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
1998
Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solution
1996
Ab initiostudies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptideN-acetyl-N′-methyl glycyl amide and the significance of local geometries for peptide structures
1982
A lattice model for self-avoiding polymers with controlled length distributions. II. Corrections to Flory–Huggins mean field
1986 StandoutNobel
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
2005
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
2010 StandoutNobel
Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin
2006
The C5H6NH2+ Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization
1997
Validation of the general purpose QUANTA ®3.2/CHARMm® force field
1992
Ab initio prediction of vibrational spectra: A database approach
1990
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
Structure and mechanism of the reversible photoswitch of a fluorescent protein
2005 StandoutNobel
Fast Boundary Element Method for the Linear Poisson−Boltzmann Equation
2002
The Halogen Bond
2016 Standout
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
2017 StandoutNobel
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Ab initio studies of structural features not easily amenable to experiment
1981
A reactive potential for hydrocarbons with intermolecular interactions
2000 Standout
Molecular dynamics in the endgame of protein structure prediction
2001 StandoutNobel
Assembly of Polygonal Nanoparticle Clusters Directed by Reversible Noncovalent Bonding Interactions
2009 StandoutNobel
Cation-π interactions in structural biology
1999 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event
2001 StandoutNobel
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
1988 Standout
Conformational properties of azapeptides
1999
Scaling and Renormalization in Statistical Physics
1997 StandoutNobel
Synthesis and molecular structures of N,N-dimethylhydroxylamino-trichlorosilane and -germane †
1999
Grid positioning independence and the reduction of self‐energy in the solution of the Poisson—Boltzmann equation
1993
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
1996
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
1998 Standout
Works of Lothar Schaefer being referenced
Theory versus experiment: the case of glycine
1980
Importance of correlation-gradient geometry optimization for molecular conformational analyses
1992
Osmotic pressure of dilute and semidilute polymer solutions: a comparison between a new calculation and old experiments
1982
Symmetry of gaseous dibenzenechromium
1969
Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations
1983
Structure determination of 1-butene by gas electron diffraction, microwave spectroscopy, molecular mechanics, and molecular orbital constrained electron diffraction
1980
Conformational and structural analysis of methyl hydrazinocarboxylate by microwave spectroscopy and ab initio geometry refinements
1986
Unified description of temperature and concentration crossover in the excluded volume problem. 1. Osmotic pressure and correlation lengths
1984
Predictions of protein backbone structural parameters from first principles: Systematic comparisons of calculated N-C(.alpha.)-C' angles with high-resolution protein crystallographic results
1995
Molecular orbital constrained electron diffraction studies. Conformational behavior of 1,2-dimethylhydrazine
1979
Molecular orbital constrained electron diffraction studies. 4. Conformational analysis of the methyl ester of glycine
1982