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WIREs Comput Mol Sci
Impact Factor: 8.127
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 9 Issue 3 (May 2019)
Page 0 - 0

Opinion

Advances and challenges in deep generative models for de novo molecule generation
Published Online: Oct 19 2018
DOI: 10.1002/wcms.1395
Distinctive deep generative models open a new path for efficient de novo molecule generation in computational molecular science. The framework of five distinctive deep generative models, for example, VAE‐based, AAE‐based, GAN‐based, RNN‐based, and hybrid models coupling with reinforcement learning are briefly described, providing a visual and general understanding of the underlying rationales of these models for molecule design.
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Overviews

Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies
Published Online: Oct 29 2018
DOI: 10.1002/wcms.1397
CADD in drug discovery.
Abstract Full article on Wiley Online Library:   HTML | PDF
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
Published Online: Sep 27 2018
DOI: 10.1002/wcms.1393
Biomolecular simulations reveal mechanisms, dynamics, and interactions of biological molecules. Here, molecular dynamics simulation of the enzyme MalL reveal structural and dynamical changes in the protein during its catalytic cycle; these simulations allow calculation of the activation heat capacity that explains the optimum temperature of its catalytic activity.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Review

Parity violation
Published Online: Jan 02 2019
DOI: 10.1002/wcms.1396
Violation of the fundamental symmetry with respect to spatial inversion (parity, P) gives rise to an energy difference between nonidentical mirror image molecules. This and other consequences of parity violation in physics, chemistry and biology are discussed.
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Focus Article

Exploring high‐dimensional free energy landscapes of chemical reactions
Published Online: Nov 16 2018
DOI: 10.1002/wcms.1398
Advanced methods to efficiently explore the free energy landscapes of chemical reactions are discussed in this review.
Abstract Full article on Wiley Online Library:   HTML | PDF

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