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Wiley Interdisciplinary Reviews Computational Molecular Science
Scopus
ISSN 1759-0876 · Wiley · 10 artikel di indeks
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Artikel Jurnal
Software Update: The ORCA Program System—Version 6.0
ABSTRACT Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly…
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A review of molecular representation in the age of machine learning
Abstract Research in chemistry increasingly requires interdisciplinary work prompted by, among other things, advances in computing, machine learning, and artificial intelligence. Everyone working with molecules, whether chemist or not, needs an understanding of the representation of molecules in a…
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Generative models for molecular discovery: Recent advances and challenges
Abstract 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 number of molecules that can be…
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Two decades of Martini: Better beads, broader scope
Abstract The Martini model, a coarse‐grained force field for molecular dynamics simulations, has been around for nearly two decades. Originally developed for lipid‐based systems by the groups of Marrink and Tieleman, the Martini model has over the years been extended as a community effort to the…
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Artikel Jurnal Teks lengkap
Software update: The ORCA program system—Version 5.0
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and features (1) highly improved performance, (2) increased numerical robustness, (3) a host of new functionality, and (4) greatly…
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Artikel Jurnal
Gaussian accelerated molecular dynamics: Principles and applications
Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for simultaneous unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth biomolecular potential energy surface and reduce energy barriers…
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Next generation 3D pharmacophore modeling
Abstract 3D pharmacophore models are three‐dimensional ensembles of chemically defined interactions of a ligand in its bioactive conformation. They represent an elegant way to decipher chemically encoded ligand information and have therefore become a valuable tool in drug design. In this review, we…
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TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Abstract TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure calculations to facilitate ab initio molecular dynamics studies of large biochemical systems such as photoswitchable proteins and multichromophoric antenna complexes. Originally developed for…
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Extended tight‐binding quantum chemistry methods
Abstract This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase. The theory is derived from a density functional (DFT) perturbation expansion of the electron…
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Artikel Jurnal
Hydrogen bond design principles
Hydrogen bonding principles are at the core of supramolecular design. This overview features a discussion relating molecular structure to hydrogen bond strengths, highlighting the following electronic effects on hydrogen bonding: electronegativity, steric effects, electrostatic effects…