Citation Impact
Citing Papers
Characterizing and explaining the impact of disease-associated mutations in proteins without known structures or structural homologs
2022 StandoutNobel
Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
2011 StandoutNobel
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
2010 StandoutNobel
GROMACS: Fast, flexible, and free
2005 Standout
Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design
2014
An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study
2012
Reaction-based small-molecule fluorescent probes for chemoselective bioimaging
2012 Standout
Higher detection rates of amino acid substitutions in HBV reverse transcriptase/surface protein overlapping sequence is correlated with lower serum HBV DNA and HBsAg levels in HBeAg-positive chronic hepatitis B patients with subgenotype B2
2016
Two‐Photon Absorption and the Design of Two‐Photon Dyes
2009 Standout
Protein dynamics and enzyme catalysis: Insights from simulations
2010
Experimental evidence for the functional relevance of anion–π interactions
2010 StandoutNobel
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations
2010
Modelling Zwitterions in Solution: 3‐Fluoro‐γ‐aminobutyric Acid (3F‐GABA)
2011
Multiscale modeling of biological functions
2011 StandoutNobel
Computational Library Design for Increasing Haloalkane Dehalogenase Stability
2014 StandoutNobel
Free energy calculations of protein–ligand interactions
2011
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition
2011
Will molecular dynamics simulations of proteins ever reach equilibrium?
2012
Fluorescent and colorimetric probes for detection of thiols
2010 Standout
A Calix[4]imidazolium[2]pyridine as an Anion Receptor
2005
A bidentate borane as colorimetric fluoride ion sensor
2004
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
2014
Quantitative Evaluation of Anion–π Interactions in Solution
2008
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
Precise Access to the Molecular-Frame Complex Recombination Dipole through High-Harmonic Spectroscopy
2017 StandoutNobel
New sensing mechanisms for design of fluorescent chemosensors emerging in recent years
2011 Standout
Sulfur(VI) Fluoride Exchange (SuFEx): Another Good Reaction for Click Chemistry
2014 StandoutNobel
Why nature really chose phosphate
2013 StandoutNobel
Effects of amino acid substitutions in hepatitis B virus surface protein on virion secretion, antigenicity, HBsAg and viral DNA
2016 StandoutNobel
A new trend in rhodamine-based chemosensors: application of spirolactam ring-opening to sensing ions
2008 Standout
Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems
2004
Taking Ockham's razor to enzyme dynamics and catalysis
2012
Heterocyclic Carbenes: Synthesis and Coordination Chemistry
2008 Standout
First-principle-based MD description of azobenzene molecular rods
2012 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Recent advances in dynamic docking for drug discovery
2017
A Simple QM/MM Approach for Capturing Polarization Effects in Protein−Ligand Binding Free Energy Calculations
2011
Determining the Numerical Stability of Quantum Chemistry Algorithms
2011
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
2013
Computer Simulation of Liquids
2017 Standout
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
2012
A highly selective fluorescent sensor for fluoride in aqueous solution based on the inhibition of excited-state intramolecular proton transfer
2010
Indicator–displacement assays
2006
Luminescent Chemodosimeters for Bioimaging
2012 Standout
QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q
2019
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting
2012 StandoutNobel
Fluorescent chemosensors: the past, present and future
2017 Standout
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
2012 Standout
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
2015 Standout
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
2013 Standout
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
2012 Standout
Molpro: a general‐purpose quantum chemistry program package
2011 Standout
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Multi-State Regulation of the Dihydrogen Phosphate Binding Affinity to a Light- and Heat-Responsive Bis-Urea Receptor
2014 StandoutNobel
Calculation of absolute protein-ligand binding free energy using distributed replica sampling
2008
Highly Selective Two-Photon Chemosensors for Fluoride Derived from Organic Boranes
2005
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations
2011
Carboxylate complexation by a family of easy-to-make ortho-phenylenediamine based bis-ureas: studies in solution and the solid state
2005
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Efficient large-scale replica-exchange simulations on production infrastructure
2011
Chromogenic/Fluorogenic Ensemble Chemosensing Systems
2015
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
Gold Nanoparticles in Chemical and Biological Sensing
2012 Standout
Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping
2012 StandoutNobel
Artificial Molecular Machines
2015 Standout
A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities
2014
Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation
2013 Standout
Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling
2011
Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods
2010
Role of Molecular Dynamics and Related Methods in Drug Discovery
2016
Fluorescent Chemosensors Based on Spiroring-Opening of Xanthenes and Related Derivatives
2011 Standout
Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces
2013 StandoutNobel
Mechanical Fixation by Porphyrin Connection: Synthesis and Transport Studies of a Bicyclic Dimer
2019 StandoutNobel
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
An effective Coarse‐grained model for biological simulations: Recent refinements and validations
2013 StandoutNobel
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2015 Standout
Mechanical Tuning of Through‐Molecule Conductance in a Conjugated Calix[4]pyrrole
2018
Derivation of Fixed Partial Charges for Amino Acids Accommodating a Specific Water Model and Implicit Polarization
2013
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Design Strategies for Water-Soluble Small Molecular Chromogenic and Fluorogenic Probes
2013 Standout
A Self-Assembled Fluoride–Water Cyclic Cluster of [F(H2O)]44– in a Molecular Box
2012
A colorimetric and fluorescent chemodosimeter: fluoride ion sensing by an axial-substituted subphthalocyanine
2005
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
2013 Standout
Fluorogenic and Chromogenic Chemosensors and Reagents for Anions
2003 Standout
Works of Christopher Woods being referenced
Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity
2013
A massively multicore parallelization of the Kohn‐Sham energy gradients
2010
Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases
2009
Fluoride-Selective Binding in a New Deep Cavity Calix[4]pyrrole: Experiment and Theory
2002
A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies
2011
Grid computing and biomolecular simulation
2005
Biomolecular simulation and modelling: status, progress and prospects
2008
An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
2008
Enhanced Configurational Sampling in Binding Free-Energy Calculations
2003
FESetup: Automating Setup for Alchemical Free Energy Simulations
2015
Massively Multicore Parallelization of Kohn−Sham Theory
2008
Multicore Parallelization of Kohn−Sham Theory
2009
The Development of Replica-Exchange-Based Free-Energy Methods
2003
Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations
2009