Andrew S. Paluch - Search Results

Year	Number of Results
2010	1
2011	2
2012	1
2015	1
2016	4
2017	3
2020	3
2021	2
2022	3
2023	3
2024	0

1

Ensemble-based virtual screening of African natural products to target human thymidylate synthase.

Mteremko D, Chilongola J, Paluch AS, Chacha M. Mteremko D, et al. Among authors: paluch as. J Mol Graph Model. 2023 Dec;125:108568. doi: 10.1016/j.jmgm.2023.108568. Epub 2023 Aug 9. J Mol Graph Model. 2023. PMID: 37591123

2

Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water.

Mteremko D, Chilongola J, Paluch AS, Chacha M. Mteremko D, et al. Among authors: paluch as. J Mol Graph Model. 2023 Jan;118:108348. doi: 10.1016/j.jmgm.2022.108348. Epub 2022 Oct 1. J Mol Graph Model. 2023. PMID: 36257147

3

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening.

de Oliveira OV, Rocha GB, Paluch AS, Costa LT. de Oliveira OV, et al. Among authors: paluch as. J Biomol Struct Dyn. 2021 Jul;39(11):3924-3933. doi: 10.1080/07391102.2020.1772885. Epub 2020 Jun 2. J Biomol Struct Dyn. 2021. PMID: 32448085 Free PMC article.

4

Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.

Rodriguez SA, Tran JV, Sabatino SJ, Paluch AS. Rodriguez SA, et al. Among authors: paluch as. J Comput Aided Mol Des. 2022 Sep;36(9):687-705. doi: 10.1007/s10822-022-00474-1. Epub 2022 Sep 19. J Comput Aided Mol Des. 2022. PMID: 36117236

5

Using MD Simulations To Calculate How Solvents Modulate Solubility.

Liu S, Cao S, Hoang K, Young KL, Paluch AS, Mobley DL. Liu S, et al. Among authors: paluch as. J Chem Theory Comput. 2016 Apr 12;12(4):1930-41. doi: 10.1021/acs.jctc.5b00934. Epub 2016 Mar 2. J Chem Theory Comput. 2016. PMID: 26878198 Free PMC article.

6

Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study.

de Oliveira OV, Cristina Andreazza Costa M, Marques da Costa R, Giordano Viegas R, Paluch AS, Miguel Castro Ferreira M. de Oliveira OV, et al. Among authors: paluch as. J Biomol Struct Dyn. 2023 Mar;41(5):1603-1616. doi: 10.1080/07391102.2021.2023646. Epub 2022 Jan 4. J Biomol Struct Dyn. 2023. PMID: 36719113

7

Cassandra: An open source Monte Carlo package for molecular simulation.

Shah JK, Marin-Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ. Shah JK, et al. Among authors: paluch as. J Comput Chem. 2017 Jul 15;38(19):1727-1739. doi: 10.1002/jcc.24807. Epub 2017 Apr 24. J Comput Chem. 2017. PMID: 28436594

8

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.

Sabatino SJ, Paluch AS. Sabatino SJ, et al. Among authors: paluch as. J Comput Aided Mol Des. 2021 Oct;35(10):1009-1024. doi: 10.1007/s10822-021-00415-4. Epub 2021 Sep 8. J Comput Aided Mol Des. 2021. PMID: 34495430

9

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

Paluch AS, Parameswaran S, Liu S, Kolavennu A, Mobley DL. Paluch AS, et al. J Chem Phys. 2015 Jan 28;142(4):044508. doi: 10.1063/1.4906491. J Chem Phys. 2015. PMID: 25637996 Free PMC article.

10

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.

Ouimet JA, Paluch AS. Ouimet JA, et al. Among authors: paluch as. J Comput Aided Mol Des. 2020 May;34(5):575-588. doi: 10.1007/s10822-020-00293-2. Epub 2020 Jan 30. J Comput Aided Mol Des. 2020. PMID: 32002781

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