Citation Impact
Citing Papers
Anti-Markovnikov alkene oxidation by metal-oxo–mediated enzyme catalysis
2017 StandoutScienceNobel
Origins of catalysis by computationally designed retroaldolase enzymes
2010 StandoutNobel
A conserved protonation-dependent switch controls drug binding in the Abl kinase
2008
Ultrahigh-throughput screening in drop-based microfluidics for directed evolution
2010
Docking-based inverse virtual screening: methods, applications, and challenges
2018
Amino‐Functionalized Pillar[5]arene
2014 StandoutNobel
Potential energy functions for protein design
2007
QM/MM Methods for Biomolecular Systems
2009 Standout
Determinants of BH3 Binding Specificity for Mcl-1 versus Bcl-xL
2010
Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing
2008
Computational Enzyme Design
2013 StandoutNobel
A cross docking pipeline for improving pose prediction and virtual screening performance
2017
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
Optimization of affinity, specificity and function of designed influenza inhibitors using deep sequencing
2012 StandoutNobel
Laboratory Evolution of Stereoselective Enzymes: A Prolific Source of Catalysts for Asymmetric Reactions
2010
Atomic accuracy in predicting and designing noncanonical RNA structure
2010 StandoutNobel
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013 Standout
A Computationally Designed Inhibitor of an Epstein-Barr Viral Bcl-2 Protein Induces Apoptosis in Infected Cells
2014 StandoutNobel
An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane
2014 StandoutNobel
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
Recent Developments and Applications of the MMPBSA Method
2018
Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization
2012 StandoutNobel
Polarizable Force Fields
2012
Exploring bacterial cell biology with single-molecule tracking and super-resolution imaging
2013 StandoutNobel
Enantioselective Enzymes by Computational Design and In Silico Screening
2015 StandoutNobel
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors
2017
RosettaLigand Docking with Full Ligand and Receptor Flexibility
2008 StandoutNobel
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
Droplet Barcoding for Single-Cell Transcriptomics Applied to Embryonic Stem Cells
2015 Standout
The Organocatalytic Asymmetric Prins Cyclization
2015 StandoutNobel
Rational design of all organic polymer dielectrics
2014
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
Enantiopure pillar[5]arene active domains within a homochiral metal–organic framework
2014 StandoutNobel
Engineering the third wave of biocatalysis
2012 StandoutNature
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries
2019
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
2008
The ORCA quantum chemistry program package
2020 Standout
Computer Simulation of Liquids
2017 Standout
Water as an Active Constituent in Cell Biology
2007 Standout
Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates
2014
CHARMM‐GUI: A web‐based graphical user interface for CHARMM
2008 Standout
Copper Active Sites in Biology
2014 Standout
Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide
2017
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
2010
A General Catalytic Asymmetric Prins Cyclization
2016 StandoutNobel
Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes
2021
Synergistic Effects between Lewis and Brønsted Acids: Application to the Prins Cyclization
2013
Functionalizing Pillar[n]arenes
2014 StandoutNobel
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Challenges for Density Functional Theory
2011 Standout
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
A Brief History of OLEDs—Emitter Development and Industry Milestones
2021 Standout
Large‐scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis
2015
Fluorophore Targeting to Cellular Proteins via Enzyme-Mediated Azide Ligation and Strain-Promoted Cycloaddition
2012 StandoutNobel
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
2006 Standout
Eliminating nonradiative decay in Cu(I) emitters: >99% quantum efficiency and microsecond lifetime
2019 Science
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5
2019
Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods
2011
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
2013
Metal–ligand interactions in drug design
2018
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Recent Progress on Ferroelectric Polymer-Based Nanocomposites for High Energy Density Capacitors: Synthesis, Dielectric Properties, and Future Aspects
2016 Standout
Gerichtete Evolution stereoselektiver Enzyme: Eine ergiebige Katalysator‐Quelle für asymmetrische Reaktionen
2010
Macromolecular Modeling with Rosetta
2008 StandoutNobel
Stereochemical inversion in difunctionalised pillar[5]arenes
2013 StandoutNobel
Ammonium based stabilizers effectively counteract urea-induced denaturation in a small protein: insights from molecular dynamics simulations
2017
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
2005
Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes
2022 StandoutNobel
Intermediates in Dioxygen Activation by Methane Monooxygenase: A QM/MM Study
2007
Reactive Oxygen Species (ROS)-Based Nanomedicine
2019 Standout
Chemomimetic Biocatalysis: Exploiting the Synthetic Potential of Cofactor-Dependent Enzymes To Create New Catalysts
2015 StandoutNobel
Evidence for Substrate Preorganization in the Peptidylglycine α-Amidating Monooxygenase Reaction Describing the Contribution of Ground State Structure to Hydrogen Tunneling
2010
Calculation of Protein-Ligand Binding Affinities
2007
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
2008
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Combining docking and molecular dynamic simulations in drug design
2006
Theoretical Study of Photochromic Compounds: Part 3. Prediction of Thermal Stability
2011
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
PubChem in 2021: new data content and improved web interfaces
2020 Standout
Yeast Display Evolution of a Kinetically Efficient 13-Amino Acid Substrate for Lipoic Acid Ligase
2009
Computational design of a red fluorophore ligase for site-specific protein labeling in living cells
2014 StandoutNobel
Application of Designed Enzymes in Organic Synthesis
2011
Works of Art E. Cho being referenced
Using reverse docking to identify potential targets for ginsenosides
2016
Extension of QM/MM docking and its applications to metalloproteins
2009
Influence of ionic liquid and ionic salt on protein against the reactive species generated using dielectric barrier discharge plasma
2015
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
2005
Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach
2005
Highlyl andd enantioselective variants of horseradish peroxidase discovered by an ultrahigh-throughput selection method
2008
Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride
2004
Molecular Insights into the Adsorption Mechanism of Human β-Defensin-3 on Bacterial Membranes
2016
Quantum mechanical scoring for protein docking
2009