Citation Impact
Citing Papers
High‐accuracy refinement using Rosetta in CASP13
2019 StandoutNobel
Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters
2017
Incorporation of sensing modalities into de novo designed fluorescence-activating proteins
2021 StandoutNobel
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
Cholesterol, sphingolipids, and glycolipids: What do we know about their role in raft-like membranes?
2014
Channel opening and gating mechanism in AMPA-subtype glutamate receptors
2017 StandoutNatureNobel
Molecular Dynamics Simulation for All
2018 Standout
Modeling the human Na<sub>v</sub>1.5 sodium channel: structural and mechanistic insights of ion permeation and drug blockade
2017 StandoutNobel
Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain
2018 StandoutNobel
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Coupled binding mechanism of three sodium ions and aspartate in the glutamate transporter homologue GltTk
2016
Structural snapshots of TRPV1 reveal mechanism of polymodal functionality
2021 StandoutNobel
Role of the Ion Channel Extracellular Collar in AMPA Receptor Gating
2017
Energy-free machine learning force field for aluminum
2017
Biomembranes in atomistic and coarse-grained simulations
2015
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
2017 Standout
Multidrug efflux pumps: structure, function and regulation
2018 Standout
Probing the importance of lipid diversity in cell membranes via molecular simulation
2015
A charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble
2014
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
Computer Simulation of Liquids
2017 Standout
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
2015 Standout
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
2013 Standout
Design, Synthesis, and Biological Evaluation of Potent Dual Agonists of Nuclear and Membrane Bile Acid Receptors
2014
SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations
2012 Standout
A Comprehensive Computational Analysis for the Binding Modes of Hepatitis C Virus NS5A Inhibitors: The Question of Symmetry
2016 StandoutNobel
Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules
2016 StandoutNobel
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
2017 Standout
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
2014 StandoutNobel
Natural product and natural product derived drugs in clinical trials
2014 Standout
Accelerated cryo-EM structure determination with parallelisation using GPUs in RELION-2
2016 Standout
An overview of the Amber biomolecular simulation package
2012 Standout
Software update: The ORCA program system—Version 5.0
2022 Standout
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations
2019 StandoutNobel
Works of Benjamin D. Madej being referenced
Lipid14: The Amber Lipid Force Field
2014
All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields
2015
LIPID11: A Modular Framework for Lipid Simulations Using Amber
2012