Citation Impact
Citing Papers
Confirmation of intersubunit connectivity and topology of designed protein complexes by native MS
2018 StandoutNobel
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase
2019 StandoutNobel
Nuclear Lamin-A Scales with Tissue Stiffness and Enhances Matrix-Directed Differentiation
2013 StandoutScience
Dimerization of an Inactive Fragment of Huperzine A Produces a Drug with Twice the Potency of the Natural Product
2000
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
De novo design of allosterically switchable protein assemblies
2024 StandoutNatureNobel
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution
1999
Continuum and discrete calculation of fractional contributions to solvation free energy
2003
The Concept of Synthetic Lethality in the Context of Anticancer Therapy
2005 StandoutNobel
Reaching for high-hanging fruit in drug discovery at protein–protein interfaces
2007 StandoutNature
The Peripheral Anionic Site of Acetylcholinesterase: Structure, Functions and Potential Role in Rational Drug Design
2005
Modeling electrostatic effects in proteins
2006 StandoutNobel
Structural Analysis of E. coli hsp90 Reveals Dramatic Nucleotide-Dependent Conformational Rearrangements
2006
Automated ligand fitting by core-fragment fitting and extension into density
2006
Reaction site-driven regioselective synthesis of AChE inhibitors
2013
Using Ligand‐Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo‐Like Kinase 1
2012
New approaches to molecular cancer therapeutics
2006
Heat shock protein 90: The cancer chaperone
2007
Molecular Dynamics Simulation for All
2018 Standout
HSP90 and the chaperoning of cancer
2005 Standout
Terreulactones A, B, C, and D: Novel Acetylcholinesterase Inhibitors Produced by Aspergillus terreus I. Taxonomy, Fermentation, Isolation and Biological Activities
2003
Crystal structure of an Hsp90–nucleotide–p23/Sba1 closed chaperone complex
2006 Nature
Relationship between Ion Pair Geometries and Electrostatic Strengths in Proteins
2002
Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor
2010 StandoutNatureNobel
Molecular chaperones in protein folding and proteostasis
2011 StandoutNature
Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization
2012 StandoutNobel
Surface-Induced Dissociation of Homotetramers with D2 Symmetry Yields their Assembly Pathways and Characterizes the Effect of Ligand Binding
2015
Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models
2007
High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
2009
Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM
2009 StandoutNobel
Targeting multiple signal transduction pathways through inhibition of Hsp90
2004
Features and development of Coot
2010 Standout
Bivalent Ligands Derived from Huperzine A as Acetylcholinesterase Inhibitors
2007
Protein–ligand docking: Current status and future challenges
2006
PHENIX: a comprehensive Python-based system for macromolecular structure solution
2010 Standout
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
Click Chemistry In Situ: Acetylcholinesterase as a Reaction Vessel for the Selective Assembly of a Femtomolar Inhibitor from an Array of Building Blocks
2002 StandoutNobel
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
Fragment-based lead discovery: leads by design
2005
Principles of Cancer Therapy: Oncogene and Non-oncogene Addiction
2009 Standout
Structural Dynamics of Precursor and Product of the RNA Enzyme from the Hepatitis Delta Virus as Revealed by Molecular Dynamics Simulations
2005
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Fluorine in medicinal chemistry
2007 Standout
Heat-shock protein 90 inhibitors as novel cancer chemotherapeutics – an update
2005
Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)
2013 Standout
Continuum solvation models: Dissecting the free energy of solvation
2003
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
2003 Standout
Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase
2016 StandoutNobel
An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
2008
MST study of group contributions for alkane derivatives: effect of the charge normalization
2003
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
New insights into the kinetic target-guided synthesis of protein ligands
2015
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins
2006 StandoutNobel
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
Solvation in octanol: parametrization of the continuum MST model
2001
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Design and NMR-Based Screening of LEF, a Library of Chemical Fragments with Different Local Environment of Fluorine
2009
Huprine X is a Novel High-Affinity Inhibitor of Acetylcholinesterase That Is of Interest for Treatment of Alzheimer’s Disease
2000
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Total Synthesis of α-Pyrone Meroterpenoids, Novel Bioactive Microbial Metabolites
2005 StandoutNobel
Cavitation contribution to the free energy of solvation.
1999
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
Adaptive and Maladaptive Cardiorespiratory Responses to Continuous and Intermittent Hypoxia Mediated by Hypoxia-Inducible Factors 1 and 2
2012 StandoutNobel
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations
2020
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase
2008 StandoutNobel
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
2007
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking
2021 StandoutNobel
FlexAID: Revisiting Docking on Non-Native-Complex Structures
2015
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Dimerization of an Inactive Fragment of Huperzine A Produces a Drug with Twice the Potency of the Natural Product
2000
Realistic simulation of the activation of voltage-gated ion channels
2012 StandoutNobel
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method
2004
Computational design of mechanically coupled axle-rotor protein assemblies
2022 StandoutScienceNobel
Theoretical description of solvent effects on fluorescence spectra of bulky charge transfer compound DMA-DMPP
1998
Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F 0 -ATPase
2012 StandoutNobel
Discovery of multiple hidden allosteric sites by combining Markov state models and experiments
2015
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
From 2000 to Mid-2010: A Fruitful Decade for the Synthesis of Pyrazoles
2011 Standout
Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site
2023 StandoutNobel
Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases
2009 StandoutNobel
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
Ab initio molecular dynamics with a continuum solvation model
2003
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Works of Xavier Barril being referenced
Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling
2011
Structure-Activity Relationships in Purine-Based Inhibitor Binding to HSP90 Isoforms
2004
Rational Design of Reversible Acetylcholinesterase Inhibitors
2002
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
2014
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO‐based MST study
2002
Adenine derived inhibitors of the molecular chaperone HSP90—SAR explained through multiple X-ray structures
2003
Fractional description of free energies of solvation
1999
Salt bridge interactions: Stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
1998
Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins
2001
Toward accurate relative energy predictions of the bioactive conformation of drugs
2008
Hydrophobic similarity between molecules: A MST‐based hydrophobic similarity index
2002
Binding Site Detection and Druggability Index from First Principles
2009
Theoretical Methods for the Representation of Solvent
1996
Novel, Potent Small-Molecule Inhibitors of the Molecular Chaperone Hsp90 Discovered through Structure-Based Design
2005
Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules
2000
Predicting Relative Binding Free Energies of Tacrine−Huperzine A Hybrids as Inhibitors of Acetylcholinesterase§
1999
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
2011
New Tacrine−Huperzine A Hybrids (Huprines): Highly Potent Tight-Binding Acetylcholinesterase Inhibitors of Interest for the Treatment of Alzheimer's Disease
2000
Unveiling the Full Potential of Flexible Receptor Docking Using Multiple Crystallographic Structures
2005
Synthesis, in Vitro Pharmacology, and Molecular Modeling of Very Potent Tacrine−Huperzine A Hybrids as Acetylcholinesterase Inhibitors of Potential Interest for the Treatment of Alzheimer's Disease
1999
3D Structure of Torpedo californica Acetylcholinesterase Complexed with Huprine X at 2.1 Å Resolution: Kinetic and Molecular Dynamic Correlates,
2002
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets
2004
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories
2011