Citation Impact
Citing Papers
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase
2019 StandoutNobel
Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
2011 StandoutNobel
Diversity oriented clicking delivers β-substituted alkenyl sulfonyl fluorides as covalent human neutrophil elastase inhibitors
2022 StandoutNobel
Playing with organic radicals as building blocks for functional molecular materials
2011
The dynamics and energetics of water permeation and proton exclusion in aquaporins
2005
GROMACS: Fast, flexible, and free
2005 Standout
QM/MM Methods for Biomolecular Systems
2009 Standout
Small-Molecule Inhibition of c-MYC:MAX Leucine Zipper Formation Is Revealed by Ion Mobility Mass Spectrometry
2012 StandoutNobel
Mechanochemistry: opportunities for new and cleaner synthesis
2011 Standout
Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
2008
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
2012
Controlled Hydrogen‐Bond Breaking in a Rotaxane by Discrete Solvation
2010
Modeling anticancer drug–DNA interactions via mixed QM/MM molecular dynamics simulations
2006
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Multiscale modeling of biomolecular systems: in serial and in parallel
2007
Predicting Drug‐Resistant Mutations of HIV Protease
2007 StandoutNobel
Molecular Networks Based on Dative Boron–Nitrogen Bonds
2011
Freeze-fracture and immunogold analysis of aquaporin-4 (AQP4) square arrays, with models of AQP4 lattice assembly
2004
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
Biomembranes in atomistic and coarse-grained simulations
2015
From coarse‐grain to all‐atom: Toward multiscale analysis of protein landscapes
2007
Emerging applications of stimuli-responsive polymer materials
2010 Standout
Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate
2007
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Reply to Karplus: Conformational dynamics have no role in the chemical step
2010 StandoutNobel
Near-native structure refinement using in vacuo energy minimization
2007 StandoutNobel
Aggregation‐Induced Emission: The Whole Is More Brilliant than the Parts
2014 Standout
Novel Supramolecular Thixotropic Metallohydrogels Consisting of Rare Metal–Organic Nanoparticles: Synthesis, Characterization, and Mechanism of Aggregation
2013
Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
2011 StandoutNobel
A System-Dependent Density-Based Dispersion Correction
2010
Computer Simulation of Liquids
2017 Standout
Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
2007
Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein
2010
Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials
2015 Standout
Water as an Active Constituent in Cell Biology
2007 Standout
A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation
2007
Multidimensional SuFEx Click Chemistry: Sequential Sulfur(VI) Fluoride Exchange Connections of Diverse Modules Launched From An SOF4 Hub
2017 StandoutNobel
Copper Active Sites in Biology
2014 Standout
Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization
2010 StandoutNobel
The MARTINI Coarse-Grained Force Field: Extension to Proteins
2008 Standout
Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase
2009
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
2008 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
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
Point mutations in the aromatic/arginine region in aquaporin 1 allow passage of urea, glycerol, ammonia, and protons
2006
QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5‘-monophosphate Decarboxylase Using Two Different QM Regions: Acceleration Too Small To Explain Rate of Enzyme Catalysis
2007
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
Reactivity of Enveloped Virus Genome, Proteins, and Lipids with Free Chlorine and UV254
2018
Controllable Water Channel Gating of Nanometer Dimensions
2005
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Functional π-Gelators and Their Applications
2014 Standout
Artificial Molecular Machines
2015 Standout
Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations
2004
Nonadiabatic QM/MM Simulations of Fast Charge Transfer in Escherichia coli DNA Photolyase
2011
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Perspective: Defining and quantifying the role of dynamics in enzyme catalysis
2016 Nobel
Binding of Phosphinate and Phosphonate Inhibitors to Aspartic Proteases: A First-Principles Study
2005
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
Spectroscopic and DFT Studies of Second-Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Nonlocal Electrostatic Contributions to Reduction Potentials
2012
On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It
2009 StandoutNobel
Mechanical Bonds and Topological Effects in Radical Dimer Stabilization
2014 StandoutNobel
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Advances in the Synthesis of Organoborane Polymers for Optical, Electronic, and Sensory Applications
2010 Standout
Energetics and Kinetics of Primary Charge Separation in Bacterial Photosynthesis
2008
Synthesis of Molecular Nanostructures by Multicomponent Condensation Reactions in a Ball Mill
2009
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
Mechanisms and Free Energies of Enzymatic Reactions
2006
Catalysis and Linear Free Energy Relationships in Aspartic Proteases
2006
Determining complete electron flow in the cofactor photoreduction of oxidized photolyase
2013 StandoutNobel
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Metal–Organic Frameworks and Self-Assembled Supramolecular Coordination Complexes: Comparing and Contrasting the Design, Synthesis, and Functionality of Metal–Organic Materials
2012 Standout
Airborne transmission of respiratory viruses
2021 StandoutScience
Density functional theory with London dispersion corrections
2011 Standout
A Point Mutation in the Amino Terminus of TLR7 Abolishes Signaling without Affecting Ligand Binding
2011 StandoutNobel
Redox Control of the Binding Modes of an Organic Receptor
2015 StandoutNobel
A Semiconducting Organic Radical Cationic Host–Guest Complex
2012 StandoutNobel
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
Dative boron–nitrogen bonds in structural supramolecular chemistry: multicomponent assembly of prismatic organic cages
2011
Design of ordered two-dimensional arrays mediated by noncovalent protein-protein interfaces
2015 StandoutScienceNobel
Works of Michele Cascella being referenced
Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1
2013
Coarse-Grained Model of Proteins Incorporating Atomistic Detail of the Active Site
2005
UV Radiation Induces Genome‐Mediated, Site‐Specific Cleavage in Viral Proteins
2012
Dynamics and energetics of water permeation through the aquaporin channel
2004
Supramolecular Organization of Heptapyrenotide Oligomers—An in Depth Investigation by Molecular Dynamics Simulations
2013
Evolutionarily Conserved Functional Mechanics across Pepsin-like and Retroviral Aspartic Proteases
2005
Dispersion Corrected Atom-Centered Potentials for Phosphorus
2009
Microsolvation Effects on the Excited-State Dynamics of Protonated Tryptophan
2006
Optical Spectra of Cu(II)−Azurin by Hybrid TDDFT-Molecular Dynamics Simulations
2007
A Proficient Enzyme: Insights on the Mechanism of Orotidine Monophosphate Decarboxylase from Computer Simulations
2004
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
2006
Formamide Hydrolysis Investigated by Multiple-Steering ab Initio Molecular Dynamics
2003
Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions
2002
Subtle Differences in Virus Composition Affect Disinfection Kinetics and Mechanisms
2013
Formation of Boronate Ester Polymers with Efficient Intrastrand Charge‐Transfer Transitions by Three‐Component Reactions
2007