| A draft map of the human proteome MS Kim, SM Pinto, D Getnet, RS Nirujogi, SS Manda, R Chaerkady, ... Nature 509 (7502), 575-581, 2014 | 2439 | 2014 |
| Identification of the hemogenic endothelial progenitor and its direct precursor in human pluripotent stem cell differentiation cultures. SII Choi KD, Vodyanik MA, Togarrati PP, Suknuntha K, Kumar A, Samarjeet F ... Cell Reports, 553-67, 2012 | 245* | 2012 |
| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 2020 | 178 | 2020 |
| Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in … G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ... Journal of computer-aided molecular design 30, 989-1006, 2016 | 35 | 2016 |
| An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge S Prasad, J Huang, Q Zeng, BR Brooks Journal of computer-aided molecular design 32, 1191-1201, 2018 | 31 | 2018 |
| Microarray meta-analysis identifies evolutionarily conserved BMP signaling targets in developing long bones. BA Prashar P, Yadav PS, Samarjeet F Developmental Biology, 192-207, 2014 | 28 | 2014 |
| A deep learning approach for the blind logP prediction in SAMPL6 challenge S Prasad, BR Brooks Journal of computer-aided molecular design 34 (5), 535-542, 2020 | 22 | 2020 |
| GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules M Ghorbani, S Prasad, JB Klauda, BR Brooks The Journal of Chemical Physics 156 (18), 2022 | 19 | 2022 |
| Squaramide-catalyzed asymmetric Michael/cyclization cascade reaction of unsaturated thiazolidinones and 3-isothiocyanato oxindoles: synthesis of new bispirocyclic heterocycles YX Song, DM Du Synthesis 50 (07), 1535-1545, 2018 | 17 | 2018 |
| Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders M Ghorbani, S Prasad, JB Klauda, BR Brooks The Journal of Chemical Physics 155 (19), 2021 | 13 | 2021 |
| Deep attention based variational autoencoder for antimicrobial peptide discovery M Ghorbani, S Prasad, BR Brooks, JB Klauda bioRxiv, 2022.07. 08.499340, 2022 | 8 | 2022 |
| Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches PS Hudson, F Aviat, R Meana-Pañeda, L Warrensford, BC Pollard, ... Journal of Computer-Aided Molecular Design 36 (4), 263-277, 2022 | 6 | 2022 |
| Best practices for foundations in molecular simulations [article v1. 0] S Prasad, DL Mobley, E Braun, HB Mayes, JI Monroe, DM Zuckerman Living Journal of Computational Molecular Science 1, 1-28, 2018 | 3 | 2018 |
| The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry S Prasad, AC Simmonett, R Meana‐Pañeda, BR Brooks Journal of Computational Chemistry 42 (19), 1373-1383, 2021 | 2 | 2021 |
| Unraveling the allosteric activation of GPCR using metadynamics and deep learning M Ghorbani, S Prasad, BR Brooks, JB Klauda Biophysical Journal 121 (3), 286a, 2022 | | 2022 |
| Best Practices for Foundations in Molecular Simulations [Article v1.0] DMZ Efrem Braun , Justin Gilmer, Heather B Mayes, David L Mobley, Jacob I ... Living Journal of Computational Molecular Science 1 (1), 5957, 2018 | | 2018 |
Bernard R. BrooksNIH NHLBIBestätigte E-Mail-Adresse bei nih.gov
