| Polarizable force fields for biomolecular simulations: Recent advances and applications Z Jing, C Liu, SY Cheng, R Qi, BD Walker, JP Piquemal, P Ren Annual Review of biophysics 48 (1), 371-394, 2019 | 357 | 2019 |
| Automation of AMOEBA polarizable force field for small molecules: Poltype 2 B Walker, C Liu, E Wait, P Ren Journal of computational chemistry 43 (23), 1530-1542, 2022 | 44 | 2022 |
| Recent progress in general force fields of small molecules X He, B Walker, VH Man, P Ren, J Wang Current opinion in structural biology 72, 187-193, 2022 | 32 | 2022 |
| Implicit solvents for the polarizable atomic multipole AMOEBA force field RA Corrigan, G Qi, AC Thiel, JR Lynn, BD Walker, TL Casavant, ... Journal of chemical theory and computation 17 (4), 2323-2341, 2021 | 15 | 2021 |
| E2edna: Simulation protocol for dna aptamers with ligands M Kilgour, T Liu, BD Walker, P Ren, L Simine Journal of chemical information and modeling 61 (9), 4139-4144, 2021 | 12 | 2021 |
| Molecular dynamics free energy simulations of ATP:Mg2+ and ADP:Mg2+ using the polarisable force field AMOEBA B Walker, Z Jing, P Ren Molecular simulation 47 (5), 439-448, 2021 | 10 | 2021 |
| Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics X Yang, C Liu, BD Walker, P Ren The Journal of Chemical Physics 153 (6), 2020 | 10 | 2020 |
| Computational and experimental studies of inhibitor Design for Aldolase A R Qi, B Walker, Z Jing, M Yu, G Stancu, R Edupuganti, KN Dalby, P Ren The Journal of Physical Chemistry B 123 (28), 6034-6041, 2019 | 10 | 2019 |
| Computational insights into the binding of IN17 inhibitors to MELK M Harger, JH Lee, B Walker, JM Taliaferro, R Edupuganti, KN Dalby, ... Journal of molecular modeling 25, 1-10, 2019 | 6 | 2019 |
| An efficient approach to large-scale ab initio conformational energy profiles of small molecules Y Wang, BD Walker, C Liu, P Ren Molecules 27 (23), 8567, 2022 | 4 | 2022 |
| Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm2+, Eu2+, Dy2+, Yb2+, Cf2+, and Three Halide Salts … H Arabzadeh, B Walker, JM Sperling, O Acevedo, P Ren, W Yang, ... The Journal of Physical Chemistry B 126 (50), 10721-10731, 2022 | 2 | 2022 |
| Path Toward High-Throughput Synthesis Planning via Performance Benchmarking B Walker, N Miller, B Yang, DVL Penna, S Vuyyuru, J Soundararajan, ... | | 2024 |
| SmartGraph API: Programmatic Knowledge Mining in Network-Pharmacology Setting G Zahoránszky-Kőhalmi, B Walker, N Miller, B Yang, DVL Penna, J Binder, ... | | 2024 |
| Automating chemistry of small molecules with the AMOEBA model BD Walker | | 2023 |
| Histidine 73 methylation coordinates β-actin plasticity in response to key environmental factors A Schahl, L Lagardere, B Walker, P Ren, H Wioland, M Ballet, A Jégou, ... bioRxiv, 2022.12. 16.520803, 2022 | | 2022 |
| β-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions A Schahl, L Lagardere, B Walker, P Ren, A Jégou, M Chavent, J Piquemal | | 2022 |
| Predicting Transfection Rates of Poly (β-amino ester) Compounds via Machine Learning Methods A Lee, S Garwood, B Walker, A Tasset, P Ren Biomedical Engineering Society annual meeting, 2021 | | 2021 |
| Computational studies of novel inhibitors of aldolase A via molecular dynamic simulations M Yu, R Qi, B Walker, D Dalby, P Ren Biomedical Engineering Society annual meeting, 2018 | | 2018 |
Pengyu RenDepartment of Biomedical Engineering, The University of Texas at AustinVerified email at mail.utexas.edu
