Citation Impact
Citing Papers
A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations
2003 Standout
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
1996
Improved side‐chain torsion potentials for the Amber ff99SB protein force field
2010 Standout
Induced-fit catalysis of corannulene bowl-to-bowl inversion
2014 StandoutNobel
Synthesis and surface engineering of iron oxide nanoparticles for biomedical applications
2004 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
High-resolution crystal structure of human protease-activated receptor 1
2012 StandoutNatureNobel
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
2003 Standout
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
2009 Standout
Single-Site Mutations Induce 3D Domain Swapping in the B1 Domain of Protein L from Peptostreptococcus magnus
2001 StandoutNobel
Structure and function of an irreversible agonist-β2 adrenoceptor complex
2011 StandoutNatureNobel
Polyvinylpyrrolidone–drug conjugate: synthesis and release mechanism
2003
Screening of the Pan-African Natural Product Library Identifies Ixoratannin A-2 and Boldine as Novel HIV-1 Inhibitors
2015 StandoutNobel
Evidence for strained interactions between side-chains and the polypeptide backbone
1994
Structure validation by Cα geometry: ϕ,ψ and Cβ deviation
2003 Standout
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
Flexible Fitting of Atomic Structures into Electron Microscopy Maps Using Molecular Dynamics
2008 StandoutNobel
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
2007
Conformation Dependence of Backbone Geometry in Proteins
2009
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
Antiparallel Sheet Formation in β-Peptide Foldamers: Effects of β-Amino Acid Substitution on Conformational Preference1
1997
MolProbity: More and better reference data for improved all‐atom structure validation
2017 Standout
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
1995
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
2018 Standout
Polymeric nitrogen
1992
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
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Conceptual Density Functional Theory
2003 Standout
Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution
1998
Crystal structures and elastic properties of superhardIr N 2 Ir N 3
2007 Standout
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
1995
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
2012 Standout
β-Peptides: From Structure to Function
2001 Standout
Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules
2016 StandoutNobel
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
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
2000 Standout
Infrared Spectroscopy
1998
The effects of basis set and blocking groups on the conformational energies of glycyl and alanyl dipeptides A Hartree-Fock and MP2 study
1997
Transesterification of Jatropha curcas oil glycerides: Theoretical and experimental studies of biodiesel reaction
2008
A Field Guide to Foldamers
2001 Standout
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
2013 Standout
Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields
1997
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
Review of biodiesel composition, properties, and specifications
2011 Standout
Superoxide Ion: Generation and Chemical Implications
2016 Standout
Conformational and tautomeric equilibria of formohydroxamic acid in the gas phase and in aqueous solution
1996
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
Density Functionals with Broad Applicability in Chemistry
2008 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
Is hyperconjugation responsible for the “gauche effect” in 1-fluoropropane and other 2-substituted-1-fluoroethanes? †
1999
Foldamers: A Manifesto
1998 Standout
Nonplanar peptide bonds in proteins are common and conserved but not biased toward active sites
2011
Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization
2005 Standout
Molecular dynamics in the endgame of protein structure prediction
2001 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Applications of Fluorine in Medicinal Chemistry
2015 Standout
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2015 Standout
Conformational properties of azapeptides
1999
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
2006 Standout
First principles implementation of solvent effects without outlying charge error
1997
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Enantiomers of 4-Amino-3-fluorobutanoic Acid as Substrates for γ-Aminobutyric Acid Aminotransferase. Conformational Probes for GABA Binding
2007
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
Biomass for a sustainable bioeconomy: An overview of world biomass production and utilization
2021 Standout
Works of Michael Ramek being referenced
Importance of correlation-gradient geometry optimization for molecular conformational analyses
1992
Ab Initio Study of the Conformational Dependence of the Nonplanarity of the Peptide Group
2000
Theoretical Investigation of the Neutral/Zwitterionic Equilibrium of γ-Aminobutyric Acid (GABA) Conformers in Aqueous Solution
2000
Quantum mechanical study of Burkholderia cepacia lipase enantioselectivity
2006
Conformational geometry functions: additivity and cooperative effects
1997
Shape-similarity analysis of 20 stable conformations of neutral β-alanine
1996
Intramolecular interactions in β-alanine, 3-aminopropanal and 3-aminopropanol
1992
The case of glycine continued: some contradictory SCF results
1991
FTIR spectroscopic study of the phytohormone auxin (Indol-3-ylacetic Acid, IAA) and its n-alkylated and monohalogenated derivatives
1996
Ab initio SCF investigation of β-alanine
1990
Comment on “Is N6 an open-chain molecule?”
1984
Ab initio conformational analysis of N -formyl l -alanine amide including electron correlation
2001