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Brandon D Walker - Publications

Affiliations: 
University of Texas at Austin, Austin, Texas, U.S.A. 
Area:
Computational Chemistry, Computational Biomolecular Engineering
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13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Arabzadeh H, Walker B, Sperling JM, Acevedo O, Ren P, Yang W, Albrecht-Schönzart TE. Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm, Eu, Dy, Yb, Cf, and Three Halide Salts in Tetrahydrofuran and Acetonitrile Using the AMOEBA Force Field. The Journal of Physical Chemistry. B. 126: 10721-10731. PMID 36508277 DOI: 10.1021/acs.jpcb.2c04613  0.566
2022 Wang Y, Walker BD, Liu C, Ren P. An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. Molecules (Basel, Switzerland). 27. PMID 36500658 DOI: 10.3390/molecules27238567  0.61
2022 Walker B, Liu C, Wait E, Ren P. Automation of AMOEBA polarizable force field for small molecules: Poltype 2. Journal of Computational Chemistry. PMID 35778723 DOI: 10.1002/jcc.26954  0.629
2022 Yang X, Liu C, Walker BD, Ren P. Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics. The Journal of Chemical Physics. 153: 064103. PMID 35287459 DOI: 10.1063/5.0016376  0.61
2021 He X, Walker B, Man VH, Ren P, Wang J. Recent progress in general force fields of small molecules. Current Opinion in Structural Biology. 72: 187-193. PMID 34942567 DOI: 10.1016/j.sbi.2021.11.011  0.583
2021 Kilgour M, Liu T, Walker BD, Ren P, Simine L. E2EDNA: Simulation Protocol for DNA Aptamers with Ligands. Journal of Chemical Information and Modeling. PMID 34435773 DOI: 10.1021/acs.jcim.1c00696  0.488
2021 Walker B, Jing Z, Ren P. Molecular dynamics free energy simulations of ATP:Mg and ADP:Mg using the polarizable force field AMOEBA. Molecular Simulation. 47: 439-448. PMID 34421214 DOI: 10.1080/08927022.2020.1725003  0.656
2021 Corrigan RA, Qi G, Thiel AC, Lynn JR, Walker BD, Casavant TL, Lagardere L, Piquemal JP, Ponder JW, Ren P, Schnieders MJ. Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. Journal of Chemical Theory and Computation. PMID 33769814 DOI: 10.1021/acs.jctc.0c01286  0.673
2020 Walker B, Jing Z, Ren P. Molecular dynamics free energy simulations of ATP:Mg2+ and ADP:Mg2+ using the polarisable force field AMOEBA Molecular Simulation. 1-10. DOI: 10.1080/08927022.2020.1725003  0.639
2020 Yang X, Liu C, Walker BD, Ren P. Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics Journal of Chemical Physics. 153: 64103. DOI: 10.1063/5.0016376  0.566
2019 Qi R, Walker B, Jing Z, Yu M, Stancu G, Edupuganti R, Dalby KN, Ren P. Computational and Experimental Studies of Inhibitor Design for Aldolase A. The Journal of Physical Chemistry. B. PMID 31268712 DOI: 10.1021/Acs.Jpcb.9B04551  0.648
2019 Harger M, Lee JH, Walker B, Taliaferro JM, Edupuganti R, Dalby KN, Ren P. Computational insights into the binding of IN17 inhibitors to MELK. Journal of Molecular Modeling. 25: 151. PMID 31069524 DOI: 10.1007/S00894-019-4036-1  0.577
2019 Jing Z, Liu C, Cheng SY, Qi R, Walker BD, Piquemal JP, Ren P. Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications. Annual Review of Biophysics. PMID 30916997 DOI: 10.1146/Annurev-Biophys-070317-033349  0.654
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