Citation Impact
Citing Papers
Computational design of closely related proteins that adopt two well-defined but structurally divergent folds
2020 StandoutNobel
Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H 1 Receptor
2011
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Targeting microbial biofilms: current and prospective therapeutic strategies
2017 Standout
Exploring protein–ligand recognition with Binding MOAD
2005
The re-emergence of natural products for drug discovery in the genomics era
2015 Standout
Synthesis of 3-heteryl substituted pyrrolidine-2,5-diones via catalytic Michael reaction and evaluation of their inhibitory activity against InhA and Mycobacterium tuberculosis
2013
Discovery of novel A3 adenosine receptor ligands based on chromone scaffold
2012
QM/MM Methods for Biomolecular Systems
2009 Standout
Protein-Protein Docking with Dynamic Residue Protonation States
2014
Reaching for high-hanging fruit in drug discovery at protein–protein interfaces
2007 StandoutNature
Protein structure prediction on the Web: a case study using the Phyre server
2009 Standout
On the suitability of strictly localized orbitals for hybrid QM/MM calculations
2006
Sphingolipids and their metabolism in physiology and disease
2017 Standout
Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory
2010
Software for molecular docking: a review
2017
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Quorum sensing signal–response systems in Gram-negative bacteria
2016 Standout
Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design
2017
Chemical shift-based methods in NMR structure determination
2018
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
2011
iSMART: An Integrated Cloud Computing Web Server for Traditional Chinese Medicine for Online Virtual Screening,de novoEvolution and Drug Design
2011
Identification of protein biochemical functions by similarity search using the molecular surface database eF‐site
2003
Efficient consideration of coordinated water molecules improves computational protein-protein and protein-ligand docking discrimination
2020
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Structure-based drug screening for G-protein-coupled receptors
2012 StandoutNobel
Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra
2018
On the nature of cavities on protein surfaces: Application to the identification of drug‐binding sites
2006
Structural insights into adiponectin receptors suggest ceramidase activity
2017 Nature
Drug repurposing: progress, challenges and recommendations
2018 Standout
Pyrones as bacterial signaling molecules
2013
iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan
2011
Free radicals and antioxidants in normal physiological functions and human disease
2006 Standout
De novo design of a non-local β-sheet protein with high stability and accuracy
2018 StandoutNobel
Applications of machine learning in drug discovery and development
2019 Standout
Flexible interlocked porous frameworks allow quantitative photoisomerization in a crystalline solid
2017 StandoutNobel
Mitochondria as multifaceted regulators of cell death
2019 Standout
Tetracyclines metal complexation: Significance and fate of mutual existence in the environment
2016
Molecular recognition of 15-deoxy-Δ12,14-prostaglandin J2 by nuclear factor-kappa B and other cellular proteins
2005
Current–voltage characteristics of single-molecule diarylethene junctions measured with adjustable gold electrodes in solution
2012
Computational Docking Study of p7 Ion Channel from HCV Genotype 3 and Genotype 4 and Its Interaction with Natural Compounds
2015
Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
2011 Standout
Visible‐Light‐Driven Photoisomerization and Increased Rotation Speed of a Molecular Motor Acting as a Ligand in a Ruthenium(II) Complex
2015 StandoutNobel
Click Chemistry for Drug Development and Diverse Chemical–Biology Applications
2013 Standout
A fragment energy assembler method for Hartree-Fock calculations of large molecules
2006
The ORCA quantum chemistry program package
2020 Standout
Computer Simulation of Liquids
2017 Standout
Triazole Ligands Reveal Distinct Molecular Features That Induce Histamine H4 Receptor Affinity and Subtly Govern H4/H3 Subtype Selectivity
2011
Bidirectional Photomodulation of Surface Tension in Langmuir Films
2016 StandoutNobel
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
2006 StandoutNobel
Antivirulence C-Mannosides as Antibiotic-Sparing, Oral Therapeutics for Urinary Tract Infections
2016
Dialkylresorcinols as bacterial signaling molecules
2014
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Bright Side of Lignin Depolymerization: Toward New Platform Chemicals
2018 Standout
An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
2005
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Molecular-Scale Electronics: From Concept to Function
2016 Standout
Chromone: A Valid Scaffold in Medicinal Chemistry
2014 Standout
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field
2018
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking
2021 StandoutNobel
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
2017
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Voltage-Driven Conformational Switching with Distinct Raman Signature in a Single-Molecule Junction
2018 StandoutNobel
De novo design of small beta barrel proteins
2023 StandoutNobel
Flexible Molecular‐Scale Electronic Devices Composed of Diarylethene Photoswitching Molecules
2014
Pharmaceuticals of Emerging Concern in Aquatic Systems: Chemistry, Occurrence, Effects, and Removal Methods
2019 Standout
Higher-accuracy van der Waals density functional
2010 Standout
An electrically actuated molecular toggle switch
2017 StandoutNobel
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
2017 StandoutNobel
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block
2014
Latest developments in molecular docking: 2010–2011 in review
2013
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
2009
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
Charge Transport Characteristics of Diarylethene Photoswitching Single-Molecule Junctions
2012
Recognition of 1,3‐Butadiene by a Porous Coordination Polymer
2016 StandoutNobel
Six state molecular revolver mounted on a rigid platform
2019 StandoutNobel
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site
2023 StandoutNobel
CASTp 3.0: computed atlas of surface topography of proteins
2018 Standout
Catalytic Asymmetric Conjugate Addition of Indolizines to α,β‐Unsaturated Ketones
2017 StandoutNobel
Diagonalization-free initial guess to SCF calculations for large molecules
2006
Stretching-Induced Conductance Increase in a Spin-Crossover Molecule
2016 StandoutNobel
Works of Thomas E. Exner being referenced
Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended π‐Systems
2011
Pronounced effects on switching efficiency of diarylcycloalkenes upon cycloalkene ring contraction
2012
Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network
2004
Pattern recognition strategies for molecular surfaces. II. Surface complementarity
2002
Discovery of Two Classes of Potent Glycomimetic Inhibitors of Pseudomonas aeruginosa LecB with Distinct Binding Modes
2013
Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory
2002
Automated assignment of NMR chemical shifts based on a known structure and 4D spectra
2016
Ab initio quality properties for macromolecules using the ADMA approach
2003
pKa based protonation states and microspecies for protein–ligand docking
2010
Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes
2014
Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach
2002
Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions
2013
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results
2009
Molecular Graphics - Trends and Perspectives
2000
Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
2005
Accelerating Molecular Docking Calculations Using Graphics Processing Units
2011
Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS
2009
Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine
2016
An ant colony optimization approach to flexible protein–ligand docking
2007
Structural Changes and Binding Characteristics of the Tetracycline-Repressor Binding Site on Induction
2006
The Field-Adapted ADMA Approach: Introducing Point Charges
2004