SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

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Predicting Relative Protein Affinity of Novel Per- and Polyfluoroalkyl Substances (PFASs) by An Efficient Molecular Dynamics Approach

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Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain

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Structural insight into the stabilization of microtubules by taxanes

Prota, A. E., Lucena-Agell, D., Ma, Y., Estevez-Gallego, J., Li, S., Bargsten, K., Josa-Prado, F., Altmann, K.-H., Gaillard, N., Kamimura, S., et al. (2023) · eLife · doi:10.7554/elife.84791 · Cited by 78

In Silico Modeling and Scoring of PROTAC-Mediated Ternary Complex Poses

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The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling

Neale, C., & García, A. E. (2020) · Biophysical Journal · doi:10.1016/j.bpj.2019.12.039 · Cited by 56

Computational DNA binding studies of (–)-epigallocatechin-3-gallate

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‘Asynchronous reciprocal coupling of Martini 2.2 coarse-grained and CHARMM36 all-atom simulations in an automated multiscale framework’

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The molecular basis for immune dysregulation by the hyperactivated E62K mutant of the GTPase RAC2

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Computational Strategies for Scalable Genomics Analysis

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Selection of a promiscuous minimalist cAMP phosphodiesterase from a library of de novo designed proteins

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Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif

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Restriction of access to the central cavity is a major contributor to substrate selectivity in plant ABCG transporters

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Molecular insights into RNA recognition and gene regulation by the TRIM-NHL protein Mei-P26

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Computational Analysis of Threonine Ladders on Distinct β-Solenoid Scaffolds, with Implications for the Design of Novel Antifreeze Proteins

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De novo protein–ligand design including protein flexibility and conformational adaptation

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