Sresht V - Search Results

1

Coupling Mixed Mode Chromatography/ESI Negative MS Detection with Message-Passing Neural Network Modeling for Enhanced Metabolome Coverage and Structural Identification.

Xing G, Sresht V, Sun Z, Shi Y, Clasquin MF. Xing G, et al. Among authors: sresht v. Metabolites. 2021 Nov 11;11(11):772. doi: 10.3390/metabo11110772. Metabolites. 2021. PMID: 34822429 Free PMC article.

2

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.

Rai BK, Sresht V, Yang Q, Unwalla R, Tu M, Mathiowetz AM, Bakken GA. Rai BK, et al. Among authors: sresht v. J Chem Inf Model. 2022 Feb 28;62(4):785-800. doi: 10.1021/acs.jcim.1c01346. Epub 2022 Feb 4. J Chem Inf Model. 2022. PMID: 35119861

3

Are 2D fingerprints still valuable for drug discovery?

Gao K, Nguyen DD, Sresht V, Mathiowetz AM, Tu M, Wei GW. Gao K, et al. Among authors: sresht v. Phys Chem Chem Phys. 2020 Apr 29;22(16):8373-8390. doi: 10.1039/d0cp00305k. Phys Chem Chem Phys. 2020. PMID: 32266895 Free PMC article.

4

Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space.

Lee AA, Yang Q, Sresht V, Bolgar P, Hou X, Klug-McLeod JL, Butler CR. Lee AA, et al. Among authors: sresht v. Chem Commun (Camb). 2019 Oct 8;55(81):12152-12155. doi: 10.1039/c9cc05122h. Chem Commun (Camb). 2019. PMID: 31497831

5

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.

Rai BK, Sresht V, Yang Q, Unwalla R, Tu M, Mathiowetz AM, Bakken GA. Rai BK, et al. Among authors: sresht v. J Chem Inf Model. 2019 Oct 28;59(10):4195-4208. doi: 10.1021/acs.jcim.9b00373. Epub 2019 Oct 16. J Chem Inf Model. 2019. PMID: 31573196

6

Understanding Miltefosine-Membrane Interactions Using Molecular Dynamics Simulations.

de Sá MM, Sresht V, Rangel-Yagui CO, Blankschtein D. de Sá MM, et al. Among authors: sresht v. Langmuir. 2015 Apr 21;31(15):4503-12. doi: 10.1021/acs.langmuir.5b00178. Epub 2015 Apr 7. Langmuir. 2015. PMID: 25819781

7

Predicting Surface Tensions of Surfactant Solutions from Statistical Mechanics.

Cho HJ, Sresht V, Wang EN. Cho HJ, et al. Among authors: sresht v. Langmuir. 2018 Feb 13;34(6):2386-2395. doi: 10.1021/acs.langmuir.7b03749. Epub 2018 Feb 2. Langmuir. 2018. PMID: 29338268

8

Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

Sresht V, Lewandowski EP, Blankschtein D, Jusufi A. Sresht V, et al. Langmuir. 2017 Aug 22;33(33):8319-8329. doi: 10.1021/acs.langmuir.7b01073. Epub 2017 Aug 11. Langmuir. 2017. PMID: 28749139

9

2D equation-of-state model for corona phase molecular recognition on single-walled carbon nanotube and graphene surfaces.

Ulissi ZW, Zhang J, Sresht V, Blankschtein D, Strano MS. Ulissi ZW, et al. Among authors: sresht v. Langmuir. 2015 Jan 13;31(1):628-36. doi: 10.1021/la503899e. Epub 2014 Dec 19. Langmuir. 2015. PMID: 25470315

10

Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations.

Sresht V, Pádua AA, Blankschtein D. Sresht V, et al. ACS Nano. 2015 Aug 25;9(8):8255-68. doi: 10.1021/acsnano.5b02683. Epub 2015 Jul 24. ACS Nano. 2015. PMID: 26192620

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