Results 181 to 190 of about 26,891,998 (226)

Mathematical modeling and mechanisms of HIV latency for personalized anti latency therapies. [PDF]

NPJ Syst Biol Appl
Rasi G, Emili E, Conway JM, Cotugno N, Palma P.   +4 more
europepmc   +1 more source

Corrigendum to “Cell surface GRP78-directed CAR-T cells are effective at treating human pancreatic cancer in preclinical models” [Translational Oncology volume 39 (2024) 101803]

Translational Oncology
Yuncang Yuan, Jiawei Fan, Dandan Liang, Shijie Wang, Xu Luo, Yongjie Zhu, Nan Liu, Tingxiu Xiang, Xudong Zhao   +8 more
doaj  

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Generative models for molecular discovery: Recent advances and challenges

WIREs Computational Molecular Science, 2022
Development of new products often relies on the discovery of novel molecules. While conventional molecular design involves using human expertise to propose, synthesize, and test new molecules, this process can be cost and time intensive, limiting the ...
Camille L. Bilodeau, Wengong Jin, T. Jaakkola, R. Barzilay, K. Jensen   +4 more
semanticscholar   +1 more source

Molecular design in drug discovery: a comprehensive review of deep generative models

Briefings Bioinform., 2021
Deep generative models have been an upsurge in the deep learning community since they were proposed. These models are designed for generating new synthetic data including images, videos and texts by fitting the data approximate distributions. In the last
Yu Cheng, Yongshun Gong, Yuansheng Liu, Bosheng Song, Q. Zou   +4 more
semanticscholar   +1 more source

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models.

Accounts of Chemical Research, 2000
A historical perspective on the application of molecular dynamics (MD) to biological macromolecules is presented. Recent developments combining state-of-the-art force fields with continuum solvation calculations have allowed us to reach the fourth era of
P. Kollman, I. Massova, Carolina Reyes, B. Kuhn, Shuanghong Huo, L. Chong, Matthew Lee, Tai-Sung Lee, Y. Duan, Wei Wang, O. Donini, P. Cieplak, Jaysharee Srinivasan, D. Case, T. Cheatham   +14 more
semanticscholar   +1 more source

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

, 1985
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in ...
M. Dewar, E. Zoebisch, Eamonn F. Healy, J. Stewart   +3 more
semanticscholar   +1 more source

Molecular modeling of phytochrome

Journal of Theoretical Biology, 1991
Molecular models of phytochrome were generated to gain insight into structure-function relationships of this important, tetrapyrrole-containing plant protein. Molecular dynamics simulation of a 51-amino acid segment surrounding the chromophore attachment site in oat phytochrome (Cys-321) generated a folded structure.
Jerome L. Gabriel, J. Kenneth Hoober
openaire   +3 more sources