Citation Impact
Citing Papers
Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations
2014 StandoutNobel
Hydrodynamics of soft active matter
2013 Standout
Orientational Order and Instabilities in Suspensions of Self-Locomoting Rods
2007
QM/MM Methods for Biomolecular Systems
2009 Standout
High-resolution cryo-electron microscopy structure of the Trypanosoma brucei ribosome
2013 StandoutNatureNobel
Visualizing the transfer-messenger RNA as the ribosome resumes translation
2010 StandoutNobel
A Stable Water Chain in the Hydrophobic Pore of the AmtB Ammonium Transporter
2007
Artificial reaction coordinate “tunneling” in free‐energy calculations: The catalytic reaction of RNase H
2009
Equilibrium Free Energies from Nonequilibrium Metadynamics
2006
Hepatitis-C-virus-like internal ribosome entry sites displace eIF3 to gain access to the 40S subunit
2013 StandoutNatureNobel
Identification of Transmembrane Domain 5 as a Critical Molecular Determinant of Menthol Sensitivity in Mammalian TRPA1 Channels
2008 StandoutNobel
Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
2008 StandoutNobel
Structural insights into cognate versus near‐cognate discrimination during decoding
2011 StandoutNobel
Dynamical features of thePlasmodium falciparumribosome during translation
2015 StandoutNobel
An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane
2014 StandoutNobel
Structure of the mammalian ribosomal pre-termination complex associated with eRF1•eRF3•GDPNP
2013 StandoutNobel
The molecular origin of high DNA-repair efficiency by photolyase
2015 StandoutNobel
Scalable molecular dynamics with NAMD
2005 Standout
Arginine in Membranes: The Connection Between Molecular Dynamics Simulations and Translocon-Mediated Insertion Experiments
2010
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
2008 Standout
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls
2011
Efficient Determination of Protein–Protein Standard Binding Free Energies from First Principles
2013
The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions
2009
Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries
2014
Some comments on Monte Carlo and molecular dynamics methods
2013
Advances in electrokinetics and their applications in micro/nano fluidics
2012
From A to B in free energy space
2007
Exploring the nature of the translocon-assisted protein insertion
2012 StandoutNobel
On the Relationship between Thermal Stability and Catalytic Power of Enzymes
2007 StandoutNobel
Structure and Nanostructure in Ionic Liquids
2015 Standout
Computer Simulation of Liquids
2017 Standout
Integrity of the P-site is probed during maturation of the 60S ribosomal subunit
2012 StandoutNobel
Water as an Active Constituent in Cell Biology
2007 Standout
New Insights into Perfluorinated Sulfonic-Acid Ionomers
2017 Standout
Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation
2005
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations
2006
Cucurbituril-Based Molecular Recognition
2015 Standout
Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution
2014
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
2008 Standout
Covalent Organic Frameworks: Design, Synthesis, and Functions
2020 Standout
Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics
2006
Diffusion and Filtration Properties of Self-Assembled Gold Nanocrystal Membranes
2011
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Unimpeded Permeation of Water Through Helium-Leak–Tight Graphene-Based Membranes
2012 StandoutScienceNobel
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
Instabilities, pattern formation, and mixing in active suspensions
2008
Density of States–Based Molecular Simulations
2012
Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3: A Constraint Ab Initio Molecular Dynamics Study
2004
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
2008
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
2013 Standout
Mesoscale Simulation of Proton Transport in Proton Exchange Membranes
2012
Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping
2012 StandoutNobel
Self-healing Umbrella Sampling: A Non-equilibrium Approach for Quantitative Free Energy Calculations
2006
Origin of the Temperature Dependence of Isotope Effects in Enzymatic Reactions: The Case of Dihydrofolate Reductase
2007 StandoutNobel
Through the Channel and around the Channel: Validating and Comparing Microscopic Approaches for the Evaluation of Free Energy Profiles for Ion Penetration through Ion Channels
2005 StandoutNobel
Carbon Nanomaterials for Biological Imaging and Nanomedicinal Therapy
2015 Standout
2D Equation-of-State Model for Corona Phase Molecular Recognition on Single-Walled Carbon Nanotube and Graphene Surfaces
2014
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
Assessing the Accuracy of Metadynamics
2005
Physics-informed machine learning
2021 Standout
Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism
2007
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Scanning the Potential Energy Surface for Synthesis of Dendrimer-Wrapped Gold Clusters: Design Rules for True Single-Molecule Nanostructures
2012 StandoutNobel
An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications
2011
Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces
2013 StandoutNobel
Electron Tunneling Pathways and Role of Adenine in Repair of Cyclobutane Pyrimidine Dimer by DNA Photolyase
2012 StandoutNobel
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Molecular dynamics simulation of nanoscale liquid flows
2010
Suspension biomechanics of swimming microbes
2009
The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections
2006
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
A self-learning algorithm for biased molecular dynamics
2010
String method in collective variables: Minimum free energy paths and isocommittor surfaces
2006
Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases
2006 StandoutNobel
A Bias-Exchange Approach to Protein Folding
2007
Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting
2015
Good Practices in Free-Energy Calculations
2010
Dynamics and mechanism of cyclobutane pyrimidine dimer repair by DNA photolyase
2011 StandoutNobel
Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
2005
Renormalizing SMD: The Renormalization Approach and Its Use in Long Time Simulations and Accelerated PMF Calculations of Macromolecules
2010 StandoutNobel
Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics
2005
Living Crystals of Light-Activated Colloidal Surfers
2013 StandoutScience
Using a Charging Coordinate in Studies of Ionization Induced Partial Unfolding
2006 StandoutNobel
Computational and Experimental Studies on the Effects of Monomer Planarity on Covalent Organic Framework Formation
2017
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials
2016 Standout
Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics
2013
Works of Eric Darve being referenced
Predictive Modeling with Learned Constitutive Laws from Indirect Observations
2019
A General Approach to Seismic Inversion with Automatic Differentiation and Neural Networks
2020
High-ionic-strength electroosmotic flows in uncharged hydrophobic nanochannels
2008
Molecular dynamics simulation of electro-osmotic flows in rough wall nanochannels
2006
Coupled Time‐Lapse Full‐Waveform Inversion for Subsurface Flow Problems Using Intrusive Automatic Differentiation
2020
Assessing the efficiency of free energy calculation methods
2004
Calculating free energies using average force
2001
Hydrodynamic interactions in the induced-charge electrophoresis of colloidal rod dispersions
2006
Learning constitutive relations using symmetric positive definite neural networks
2021
A smooth particle-mesh Ewald algorithm for Stokes suspension simulations: The sedimentation of fibers
2005
Adaptive biasing force method for scalar and vector free energy calculations
2008
The effect of stratification on the wave number selection in the instability of sedimenting spheroids
2006