| Mechanism of lignin inhibition of enzymatic biomass deconstruction JV Vermaas, L Petridis, X Qi, R Schulz, B Lindner, JC Smith Biotechnology for biofuels 8, 1-16, 2015 | 234 | 2015 |
| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 156 | 2020 |
| ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome AT Baker, RJ Boyd, D Sarkar, A Teijeira-Crespo, CK Chan, E Bates, ... Science Advances 7 (49), eabl8213, 2021 | 129 | 2021 |
| Passive membrane transport of lignin-related compounds JV Vermaas, RA Dixon, F Chen, SD Mansfield, W Boerjan, J Ralph, ... Proceedings of the National Academy of Sciences 116 (46), 23117-23123, 2019 | 116 | 2019 |
| Effects of lytic polysaccharide monooxygenase oxidation on cellulose structure and binding of oxidized cellulose oligomers to cellulases JV Vermaas, MF Crowley, GT Beckham, CM Payne The Journal of Physical Chemistry B 119 (20), 6129-6143, 2015 | 108 | 2015 |
| CHARMM-GUI HMMM builder for membrane simulations with the highly mobile membrane-mimetic model Y Qi, X Cheng, J Lee, JV Vermaas, TV Pogorelov, E Tajkhorshid, S Park, ... Biophysical journal 109 (10), 2012-2022, 2015 | 98 | 2015 |
| Advances in multiscale modeling of lignocellulosic biomass PN Ciesielski, MB Pecha, AM Lattanzi, VS Bharadwaj, MF Crowley, L Bu, ... ACS sustainable chemistry & engineering 8 (9), 3512-3531, 2020 | 97 | 2020 |
| TopoGromacs: Automated topology conversion from CHARMM to GROMACS within VMD JV Vermaas, DJ Hardy, JE Stone, E Tajkhorshid, A Kohlmeyer Journal of chemical information and modeling 56 (6), 1112-1116, 2016 | 75 | 2016 |
| GPU-accelerated drug discovery with docking on the summit supercomputer: Porting, optimization, and application to COVID-19 research S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ... Proceedings of the 11th ACM international conference on bioinformatics …, 2020 | 72 | 2020 |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease A Pavlova, DL Lynch, I Daidone, L Zanetti-Polzi, MD Smith, C Chipot, ... Chemical science 12 (4), 1513-1527, 2021 | 59 | 2021 |
| Systematic parameterization of lignin for the CHARMM force field JV Vermaas, L Petridis, J Ralph, MF Crowley, GT Beckham Green chemistry 21 (1), 109-122, 2019 | 58 | 2019 |
| Molecular lignin solubility and structure in organic solvents JV Vermaas, MF Crowley, GT Beckham ACS Sustainable Chemistry & Engineering 8 (48), 17839-17850, 2020 | 56 | 2020 |
| Automated transformation of lignin topologies into atomic structures with LigninBuilder JV Vermaas, LD Dellon, LJ Broadbelt, GT Beckham, MF Crowley ACS sustainable chemistry & engineering 7 (3), 3443-3453, 2018 | 56 | 2018 |
| Partitioning of amino acids into a model membrane: capturing the interface TV Pogorelov, JV Vermaas, MJ Arcario, E Tajkhorshid The Journal of Physical Chemistry B 118 (6), 1481-1492, 2014 | 54 | 2014 |
| Conformational heterogeneity of α-synuclein in membrane JV Vermaas, E Tajkhorshid Biochimica et Biophysica Acta (BBA)-Biomembranes 1838 (12), 3107-3117, 2014 | 51 | 2014 |
| Mesoscale Reaction–Diffusion Phenomena Governing Lignin‐First Biomass Fractionation NE Thornburg, MB Pecha, DG Brandner, ML Reed, JV Vermaas, ... ChemSusChem 13 (17), 4495-4509, 2020 | 47 | 2020 |
| Lignin-KMC: A toolkit for simulating lignin biosynthesis MJ Orella, TZH Gani, JV Vermaas, ML Stone, EM Anderson, GT Beckham, ... ACS sustainable chemistry & engineering 7 (22), 18313-18322, 2019 | 45 | 2019 |
| The cellular membrane as a mediator for small molecule interaction with membrane proteins CG Mayne, MJ Arcario, P Mahinthichaichan, JL Baylon, JV Vermaas, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (10), 2290-2304, 2016 | 43 | 2016 |
| The dissociation mechanism of processive cellulases JV Vermaas, R Kont, GT Beckham, MF Crowley, M Gudmundsson, ... Proceedings of the National Academy of Sciences 116 (46), 23061-23067, 2019 | 42 | 2019 |
| High-throughput virtual laboratory for drug discovery using massive datasets J Glaser, JV Vermaas, DM Rogers, J Larkin, S LeGrand, S Boehm, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 41 | 2021 |
Michael F CrowleyPrincipal Scientist, National Renewable Energy LaboratoryVerified email at nrel.gov
