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Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability.
Goldwaser E, de Courcy B, Demange L, Garbay C, Raynaud F, Hadj-Slimane R, Piquemal JP, Gresh N. Goldwaser E, et al. J Mol Model. 2014 Nov;20(11):2472. doi: 10.1007/s00894-014-2472-5. Epub 2014 Nov 1. J Mol Model. 2014. PMID: 25367040
Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9.
Goldwaser E, Laurent C, Lagarde N, Fabrega S, Nay L, Villoutreix BO, Jelsch C, Nicot AB, Loriot MA, Miteva MA. Goldwaser E, et al. PLoS Comput Biol. 2022 Jan 26;18(1):e1009820. doi: 10.1371/journal.pcbi.1009820. eCollection 2022 Jan. PLoS Comput Biol. 2022. PMID: 35081108 Free PMC article.
Age-Related Decline in BBB Function is More Pronounced in Males than Females.
Shao X, Shou Q, Felix K, Ojogho B, Jiang X, Gold BT, Herting MM, Goldwaser EL, Kochunov P, Hong LE, Pappas I, Braskie M, Kim H, Cen S, Jann K, Wang DJ. Shao X, et al. Among authors: goldwaser el. bioRxiv [Preprint]. 2024 Jan 15:2024.01.12.575463. doi: 10.1101/2024.01.12.575463. bioRxiv. 2024. PMID: 38293052 Free PMC article. Preprint.
Erratum: Separating Clinical and Subclinical Depression by Big Data Informed Structural Vulnerability Index and Its impact on Cognition: ENIGMA Dot Product.
Kochunov P, Ma Y, Hatch KS, Gao S, Schmaal L, Jahanshad N, Thompson PM, Adhikari BM, Bruce H, Chiappelli J, Van der Vaart A, Goldwaser EL, Sotiras A, Ma T, Chen S, Nichols TE, Hong LE. Kochunov P, et al. Among authors: goldwaser el. Pac Symp Biocomput. 2023;28:555. doi: 10.1142/9789811270611_0053. Pac Symp Biocomput. 2023. PMID: 38200116 Free article.
Effects of independent versus dependent stressful life events on major symptom domains of schizophrenia.
Ma Y, Chiappelli J, Kvarta MD, Bruce H, van der Vaart A, Goldwaser EL, Du X, Sampath H, Lightner S, Endres J, Yusuf A, Yuen A, Narvaez S, Campos-Saravia D, Kochunov P, Hong LE. Ma Y, et al. Among authors: goldwaser el. Schizophrenia (Heidelb). 2023 Dec 8;9(1):84. doi: 10.1038/s41537-023-00415-3. Schizophrenia (Heidelb). 2023. PMID: 38065979 Free PMC article.
Reciprocal relationships between stress and depressive symptoms: the essential role of the nucleus accumbens.
Ma Y, Kochunov P, Kvarta MD, LeGates T, Adhikari BM, Chiappelli J, van der Vaart A, Goldwaser EL, Bruce H, Hatch KS, Gao S, Chen S, Summerfelt A, Nichols TE, Hong LE. Ma Y, et al. Among authors: goldwaser el. Psychol Med. 2024 Apr;54(5):1045-1056. doi: 10.1017/S0033291723002866. Epub 2023 Sep 26. Psychol Med. 2024. PMID: 37750294 Free PMC article.
Expansion of a frontostriatal salience network in individuals with depression.
Lynch CJ, Elbau I, Ng T, Ayaz A, Zhu S, Manfredi N, Johnson M, Wolk D, Power JD, Gordon EM, Kay K, Aloysi A, Moia S, Caballero-Gaudes C, Victoria LW, Solomonov N, Goldwaser E, Zebley B, Grosenick L, Downar J, Vila-Rodriguez F, Daskalakis ZJ, Blumberger DM, Williams N, Gunning FM, Liston C. Lynch CJ, et al. Among authors: goldwaser e. bioRxiv [Preprint]. 2023 Aug 14:2023.08.09.551651. doi: 10.1101/2023.08.09.551651. bioRxiv. 2023. PMID: 37645792 Free PMC article. Preprint.
Evidence of Neurovascular Water Exchange and Endothelial Vascular Dysfunction in Schizophrenia: An Exploratory Study.
Goldwaser EL, Wang DJJ, Adhikari BM, Chiappelli J, Shao X, Yu J, Lu T, Chen S, Marshall W, Yuen A, Kvarta M, Ma Y, Du X, Gao S, Saeedi O, Bruce H, Donnelly P, O'Neill H, Shuldiner AR, Mitchell BD, Kochunov P, Hong LE. Goldwaser EL, et al. Schizophr Bull. 2023 Sep 7;49(5):1325-1335. doi: 10.1093/schbul/sbad057. Schizophr Bull. 2023. PMID: 37078962 Free PMC article.
51 results