Citation Impact
Citing Papers
Next-Generation-Sequencing-Based Hospital Outbreak Investigation Yields Insight into Klebsiella aerogenes Population Structure and Determinants of Carbapenem Resistance and Pathogenicity
2019
Coevolutionary signals across protein lineages help capture multiple protein conformations
2013
Tetrahydrobiopterin Biosynthesis as an Off-Target of Sulfa Drugs
2013 Science
Characterizing and explaining the impact of disease-associated mutations in proteins without known structures or structural homologs
2022 StandoutNobel
Global analysis of protein folding using massively parallel design, synthesis, and testing
2017 StandoutScienceNobel
Computational Stabilization of a Non‐Heme Iron Enzyme Enables Efficient Evolution of New Function
2024 StandoutNobel
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Accurate de novo design of heterochiral protein–protein interactions
2024 StandoutNobel
The role of dynamic conformational ensembles in biomolecular recognition
2009 Standout
Recent developments in proton exchange membranes for fuel cells
2008
Beware of docking!
2014
Molecular dynamics studies of the Nafion®, Dow® and Aciplex® fuel-cell polymer membrane systems
2007
Naturally occurring NS3 resistance-associated variants in hepatitis C virus genotype 1: Their relevance for developing countries
2016
Plant flavonoids: Classification, distribution, biosynthesis, and antioxidant activity
2022 Standout
Conformer Selection and Induced Fit in Flexible Backbone Protein–Protein Docking Using Computational and NMR Ensembles
2008
Visualization of macromolecular structures
2010
Simulation study of sulfonate cluster swelling in ionomers
2009
Marine natural products
1990 Standout
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Trends in GPCR drug discovery: new agents, targets and indications
2017 Standout
High-resolution structure of the Shigella type-III secretion needle by solid-state NMR and cryo-electron microscopy
2014 StandoutNobel
MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
2011 Standout
Zipping and Unzipping of Adenylate Kinase: Atomistic Insights into the Ensemble of Open ↔ Closed Transitions
2009
Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain
2018 StandoutNobel
Modelling of morphology and proton transport in PFSA membranes
2007
Solid‐State NMR Spectroscopy on Complex Biomolecules
2010
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Structures of sea anemone toxins
2009
A critical review on the treatment of dye-containing wastewater: Ecotoxicological and health concerns of textile dyes and possible remediation approaches for environmental safety
2022 Standout
Molecular Dynamics in Principal Component Space
2012
Drug repurposing: progress, challenges and recommendations
2018 Standout
Unexpected Receptor Functional Mimicry Elucidates Activation of Coronavirus Fusion
2019
Molecular dynamics-driven drug discovery: leaping forward with confidence
2016
Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein
2020 Standout
The Common Structural Architecture of Shigella flexneri and Salmonella typhimurium Type Three Secretion Needles
2013 StandoutNobel
Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor
2020 StandoutNature
Organic reactivity from mechanism to machine learning
2021
Chemically induced oxidative stress improved bacterial laccase-mediated degradation and detoxification of the synthetic dyes
2021
Engineering proteins for thermostability through rigidifying flexible sites
2013
Tertiary Structural Propensities Reveal Fundamental Sequence/Structure Relationships
2015
Computer-aided drug design platform using PyMOL
2010
Why nature really chose phosphate
2013 StandoutNobel
Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations
2012
Structures of G protein-coupled receptors reveal new opportunities for drug discovery
2015
Data-Mining for Sulfur and Fluorine: An Evaluation of Pharmaceuticals To Reveal Opportunities for Drug Design and Discovery
2013 Standout
Macrocycles in Drug Discovery─Learning from the Past for the Future
2023
Molecular Mechanisms Underlying the Absorption of Aglycone and Glycosidic Flavonoids in a Caco-2 BBe1 Cell Model
2020
Proton Solvation and Transport in Hydrated Nafion
2011
Computer Simulation of Liquids
2017 Standout
The emerging role of computational design in peptide macrocycle drug discovery
2020
Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field
2008
Nanozymes: Classification, Catalytic Mechanisms, Activity Regulation, and Applications
2019 Standout
Computational Design of Potent D-Peptide Inhibitors of SARS-CoV-2
2021
Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
2011
New Insights into Perfluorinated Sulfonic-Acid Ionomers
2017 Standout
Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness
2018
Probing the Structures of Hydrated Nafion in Different Morphologies Using Temperature-Accelerated Molecular Dynamics Simulations
2012
Structure-based modeling of protein: DNA specificity
2014
Pore morphologies and diffusion within hydrated polyelectrolyte membranes: Homogeneous vs heterogeneous and random side chain attachment
2013
Template-directed proton conduction pathways in a coordination framework
2014 StandoutNobel
Insights from molecular dynamics simulations for computational protein design
2017
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
UCSF ChimeraX: Meeting modern challenges in visualization and analysis
2017 Standout
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
A comparative study of the hydrated morphologies of perfluorosulfonic acid fuel cell membranes with mesoscopic simulations
2008
Nanoparticle Polymer Composites: Where Two Small Worlds Meet
2006 StandoutScience
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Torsional elasticity and energetics of F 1 -ATPase
2011
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field
2021
In-Situ Measurement of Electroosmotic Drag Coefficient in Nafion Membrane for the PEMFC
2011
Robust and accurate prediction of residue–residue interactions across protein interfaces using evolutionary information
2014 StandoutNobel
Autoreduction of Cyanoferrate(III) Ions in a Polymer Electrolyte Membrane: All Solid State Electrochemical and Spectroscopic Investigations
2006
Computational design of mixed chirality peptide macrocycles with internal symmetry
2020 StandoutNobel
Anion-exchange membranes in electrochemical energy systems
2014 Standout
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking
2021 StandoutNobel
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures
2017 StandoutNobel
Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation
2020 StandoutScience
Mesoscale Simulation of Proton Transport in Proton Exchange Membranes
2012
Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1
2021 StandoutNobel
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
2014 StandoutNobel
Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion
2006
Simulation Study of the Correlation between Structure and Conductivity in Stretched Nafion
2008
Asymmetric bi-layer PFSA membranes as model systems for the study of water management in the PEMFC
2014
Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion
2008
Temperature dependence of the water distribution inside a Nafion membrane in an operating polymer electrolyte fuel cell. A micro-Raman study
2011
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Postsynthesis Modification of a Porous Coordination Polymer by LiCl To Enhance H+ Transport
2013 StandoutNobel
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
2017 StandoutNobel
Membrane Development for Vanadium Redox Flow Batteries
2011
2020 Standout
Latest developments in molecular docking: 2010–2011 in review
2013
Predicting the Mechanical and Electrical Properties of Nanocomposites Formed from Polymer Blends and Nanorods
2004
Internal Disequilibria and Phenotypic Diversification during Replication of Hepatitis C Virus in a Noncoevolving Cellular Environment
2017 StandoutNobel
Picosecond to Millisecond Structural Dynamics in Human Ubiquitin
2016
Computational Design of Stable and Soluble Biocatalysts
2018
Ion Conductivity and Transport by Porous Coordination Polymers and Metal–Organic Frameworks
2013 StandoutNobel
Construction of GPx Active Centers on Natural Protein Nanodisk/Nanotube: A New Way to Develop Artificial Nanoenzyme
2012
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
2013 Standout
Antimicrobial Resistance in ESKAPE Pathogens
2020 Standout
Proton-Coupled Electron Transfer
2012 Standout
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations
2019 StandoutNobel
Works of Daniel Seeliger being referenced
Protein Thermostability Calculations Using Alchemical Free Energy Simulations
2010
Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps
2007
Geometry-Based Sampling of Conformational Transitions in Proteins
2007
Towards computional specificity screening of DNA-binding proteins
2011
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
2010 Standout
The Thermodynamic Influence of Trapped Water Molecules on a Protein–Ligand Interaction
2009
A Designed Conformational Shift To Control Protein Binding Specificity
2014
Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations
2010
The Molecular Mechanism of Toxin-Induced Conformational Changes in a Potassium Channel: Relation to C-Type Inactivation
2008
tCONCOORD‐GUI: Visually supported conformational sampling of bioactive molecules
2008
What can we learn from molecular dynamics simulations for GPCR drug design?
2014
pmx: Automated protein structure and topology generation for alchemical perturbations
2014
BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity
2020
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?
2021
Aqueous pore structure and proton dynamics in solvated Nafion membranes
2005
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large‐Scale Mutation Scan
2016
A Designed Conformational Shift To Control Protein Binding Specificity
2014
Modeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales
2004
Large scale relative protein ligand binding affinities using non-equilibrium alchemy
2019