Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Topological control of cytokine receptor signaling induces differential effects in hematopoiesis
2019 StandoutScienceNobel
Structural basis for antibacterial peptide self‐immunity by the bacterial ABC transporter McjD
2017
Plasticenta: First evidence of microplastics in human placenta
2020 Standout
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
2021 Standout
A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
2014 StandoutNobel
Naturally Derived Membrane Lipids Impact Nanoparticle-Based Messenger RNA Delivery
2020
Cholesterol, sphingolipids, and glycolipids: What do we know about their role in raft-like membranes?
2014
Lipid nanoparticles for mRNA delivery
2021 Standout
Autoinhibitory Interdomain Interactions and Subfamily-specific Extensions Redefine the Catalytic Core of the Human DEAD-box Protein DDX3
2015 StandoutNobel
Hydroxycholesterol substitution in ionizable lipid nanoparticles for mRNA delivery to T cells
2022 StandoutNobel
High-resolution crystal structure of human protease-activated receptor 1
2012 StandoutNatureNobel
Oxidative stress and the amyloid beta peptide in Alzheimer’s disease
2017 Standout
Molecular Dynamics Simulation for All
2018 Standout
Simulating electrostatic energies in proteins: Perspectives and some recent studies of pKas, redox, and other crucial functional properties
2011 StandoutNobel
ACPYPE - AnteChamber PYthon Parser interfacE
2012 Standout
Structure and function of an irreversible agonist-β2 adrenoceptor complex
2011 StandoutNatureNobel
Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics
2021
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
The JAK/STAT signaling pathway: from bench to clinic
2021 Standout
Charting the travels of copper in eukaryotes from yeast to mammals
2012
Selective inhibition of the West Nile virus methyltransferase by nucleoside analogs
2012
The mystery of membrane organization: composition, regulation and roles of lipid rafts
2017 Standout
Adsorption isotherm models: Classification, physical meaning, application and solving method
2020 Standout
De novo design of buttressed loops for sculpting protein functions
2024 StandoutNobel
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
Biomembranes in atomistic and coarse-grained simulations
2015
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
2017 Standout
Generation of a reporter yellow fever virus for high throughput antiviral assays
2020 StandoutNobel
Structure and dynamics of the M3 muscarinic acetylcholine receptor
2012 StandoutNatureNobel
Molecular Simulation Approaches to Membrane Proteins
2011
Chelation therapy in Wilson's disease: from d-penicillamine to the design of selective bioinspired intracellular Cu(i) chelators
2012
Perspective on the Martini model
2013
Blind prediction of solvation free energies from the SAMPL4 challenge
2014
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
2011 Standout
Multidrug efflux pumps: structure, function and regulation
2018 Standout
Nanomaterial Delivery Systems for mRNA Vaccines
2021 StandoutNobel
Mechanism of Activation of Protein Kinase JAK2 by the Growth Hormone Receptor
2014 Science
A charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble
2014
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
JAK2 activation by growth hormone and other cytokines
2015
Computer Simulation of Liquids
2017 Standout
Nanoparticle transport across model cellular membranes: when do solubility-diffusion models break down?
2018
Lipid14: The Amber Lipid Force Field
2014
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Cryo-EM structure of the mechanically activated ion channel OSCA1.2
2018 StandoutNobel
CHARMM-GUIMembrane Buildertoward realistic biological membrane simulations
2014 Standout
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
2015 Standout
SWISS-MODEL: homology modelling of protein structures and complexes
2018 Standout
Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
2012 Standout
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
2013 Standout
An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes
2012
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field
2018
GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid
2012
Computational Prediction of the Heterodimeric and Higher-Order Structure of gpE1/gpE2 Envelope Glycoproteins Encoded by Hepatitis C Virus
2017 StandoutNobel
Improvement of versatile peroxidase activity and stability by a cholinium-based ionic liquid
2018
In silico analysis enabling informed design for genome editing in medicinal cannabis; gene families and variant characterisation
2019 Standout
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
2013 Standout
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
2010 Standout
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
2014 StandoutNobel
Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers
2011
LAMBADA and InflateGRO2: Efficient Membrane Alignment and Insertion of Membrane Proteins for Molecular Dynamics Simulations
2012
Reengineering Antibiotics to Combat Bacterial Resistance: Click Chemistry [1,2,3]‐Triazole Vancomycin Dimers with Potent Activity against MRSA and VRE
2016 StandoutNobel
Copper induces cell death by targeting lipoylated TCA cycle proteins
2022 StandoutScience
Information-Driven Structural Modelling of Protein–Protein Interactions
2014
Another Piece of the Membrane Puzzle: Extending Slipids Further
2012
Peptide Models of Cu(I) and Zn(II) Metallochaperones: The Effect of pH on Coordination and Mechanistic Implications
2013
All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields
2015
Membrane-Induced Conformational Changes of Kyotorphin Revealed by Molecular Dynamics Simulations
2010
Accelerated cryo-EM structure determination with parallelisation using GPUs in RELION-2
2016 Standout
Adsorption of chrysene in aqueous solution onto MIL-88(Fe) and NH2-MIL-88(Fe) metal-organic frameworks: Kinetics, isotherms, thermodynamics and docking simulation studies
2019
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
2013
An overview of the Amber biomolecular simulation package
2012 Standout
Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids
2012
LIPID11: A Modular Framework for Lipid Simulations Using Amber
2012
g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
2014 Standout
Vancomycin: ligand recognition, dimerization and super‐complex formation
2013
Works of David Poger being referenced
Validating lipid force fields against experimental data: Progress, challenges and perspectives
2016
Molecular dynamics study of the metallochaperone Hah1 in its apo and Cu(I)‐loaded states: Role of the conserved residue M10
2005
Turning the growth hormone receptor on: Evidence that hormone binding induces subunit rotation
2009
A new force field for simulating phosphatidylcholine bilayers
2009
Interplay between glutathione, Atx1 and copper: X-ray absorption spectroscopy determination of Cu(I) environment in an Atx1 dimer
2008
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
2011 Standout
The Relative Effect of Sterols and Hopanoids on Lipid Bilayers: When Comparable Is Not Identical
2013
Effect of Ring Size in ω-Alicyclic Fatty Acids on the Structural and Dynamical Properties Associated with Fluidity in Lipid Bilayers
2015
On the Validation of Molecular Dynamics Simulations of Saturated andcis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment
2009
Lipid Bilayers: The Effect of Force Field on Ordering and Dynamics
2012