Citation Impact
Citing Papers
Atomic-Level Characterization of the Structural Dynamics of Proteins
2010 StandoutScienceNobel
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
The role of artificial intelligence in healthcare: a structured literature review
2021 Standout
Computational protein–ligand docking and virtual drug screening with the AutoDock suite
2016 Standout
Covalent docking of large libraries for the discovery of chemical probes
2014
Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
2018
QM/MM Methods for Biomolecular Systems
2009 Standout
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2011 Standout
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Ferroptosis turns 10: Emerging mechanisms, physiological functions, and therapeutic applications
2022 Standout
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
2012 Standout
Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor
2020
Structure and function of haemoglobins
2017
mRNA display: from basic principles to macrocycle drug discovery
2013 Nobel
Improved sampling methods for molecular simulation
2007
Selective C H bond functionalization with engineered heme proteins: new tools to generate complexity
2018 StandoutNobel
Schistosomiasis
2018 Standout
Development, maintenance and disruption of the blood-brain barrier
2013 Standout
Fast evolutionary rates associated with functional loss in class I glucose transporters of Schistosoma mansoni
2015
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Characterization of a patient-derived variant of GPX4 for precision therapy
2021
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
2006 Standout
PROTAC targeted protein degraders: the past is prologue
2022 Standout
How well can new-generation density functional methods describe stacking interactions in biological systems?
2005
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
The neural basis of psychedelic action
2022 Standout
Mechanism of substrate selection by a highly specific CRISPR endoribonuclease
2012 StandoutNobel
Sequence-specific binding of single-stranded RNA: is there a code for recognition?
2006
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Obstructive sleep apnoea and its cardiovascular consequences
2008 Standout
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
2006
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
2009 Standout
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
2019
Improving Protein Expression, Stability, and Function with ProteinMPNN
2024 StandoutNobel
Artificial intelligence in drug discovery and development
2020 Standout
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
2013
Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials
2015 Standout
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
2021 Standout
Covalent Ligand Screening Uncovers a RNF4 E3 Ligase Recruiter for Targeted Protein Degradation Applications
2019
PAINS in the Assay: Chemical Mechanisms of Assay Interference and Promiscuous Enzymatic Inhibition Observed during a Sulfhydryl-Scavenging HTS
2015
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Understanding Cell Penetration of Cyclic Peptides
2019
Role of Copper Ion in Regulating Ligand Binding in a Myoglobin-Based Cytochrome c Oxidase Model
2010
Covalent docking using autodock: Two‐point attractor and flexible side chain methods
2015
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Computational Evolution of Threonine-Rich β-Hairpin Peptides Mimicking Specificity and Affinity of Antibodies
2019 StandoutNobel
Modeling of Ligation-Induced Helix/Loop Displacements in Myoglobin: Toward an Understanding of Hemoglobin Allostery
2006
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
2014 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment
2014
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
2006 Standout
Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
2015
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles
2022
Latest developments in molecular docking: 2010–2011 in review
2013
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles
2023
Predicting Efflux Ratios and Blood-Brain Barrier Penetration from Chemical Structure: Combining Passive Permeability with Active Efflux by P-Glycoprotein
2012
Stapled β-Hairpins Featuring 4-Mercaptoproline
2021 StandoutNobel
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2015 Standout
The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein–Ligand X-ray Structures
2021
The Essential Medicinal Chemistry of Curcumin
2017 Standout
Density functional theory with London dispersion corrections
2011 Standout
Substrate-Specific Screening for Mutational Hotspots Using Biased Molecular Dynamics Simulations
2017
Works of Kenneth Borrelli being referenced
qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps
2018
Ligand Migration in the Truncated Hemoglobin-II from Mycobacterium tuberculosis
2008
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility
2009
GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
2020
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
2014
Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
2014
Testing Physical Models of Passive Membrane Permeation
2012
PELE: Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique
2005
A binding mechanism in protein–nucleotide interactions: Implication for U1A RNA binding
2005