Masayoshi Nakano,Benoît Champagne
Masayoshi Nakano
For more than 30 years, nonlinear optical (NLO) properties of molecular systems have been actively studied both theoretically and experimentally due to their potential applications in photonics and optoelectronics. Most of the NLO molecular...
On flexible force fields for metal-organic frameworks: Recent developments and future prospects [0.03%]
用于金属有机框架的灵活势能函数：近期进展和未来前景
Jurn Heinen,David Dubbeldam
Jurn Heinen
Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal-organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to...
In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data [0.03%]
计算毒理学：化学毒性数据多标签分类方法的全面基准测试
Arwa B Raies,Vladimir B Bajic
Arwa B Raies
One goal of toxicity testing, among others, is identifying harmful effects of chemicals. Given the high demand for toxicity tests, it is necessary to conduct these tests for multiple toxicity endpoints for the same compound. Current computa...
Vincenzo Barone
Vincenzo Barone
On going developments of hardware and software are changing computational spectroscopy from a strongly specialized research area to a general tool in the inventory of most researchers. Increased interactions between experimentally-oriented ...
Accelerating physical simulations of proteins by leveraging external knowledge [0.03%]
利用外部知识加速蛋白质物理模拟计算
Alberto Perez,Joseph A Morrone,Ken A Dill
Alberto Perez
It is challenging to compute structure-function relationships of proteins using molecular physics. The problem arises from the exponential scaling of the computational searching and sampling of large conformational spaces. This scaling chal...
Tunable electronic and magnetic properties of two-dimensional materials and their one-dimensional derivatives [0.03%]
二维材料及其一维衍生物的可调电子及磁学性质研究
Zhuhua Zhang,Xiaofei Liu,Jin Yu et al.
Zhuhua Zhang et al.
Low-dimensional materials exhibit many exceptional properties and functionalities which can be efficiently tuned by externally applied force or fields. Here we review the current status of research on tuning the electronic and magnetic prop...
Ganna Gryn&#x;ova,Michelle L Coote,Clemence Corminboeuf
Ganna Gryn&#x;ova
The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules...
Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening [0.03%]
基于结构的结合亲和力预测和虚拟筛选的机器学习打分函数
Qurrat Ul Ain,Antoniya Aleksandrova,Florian D Roessler et al.
Qurrat Ul Ain et al.
Docking tools to predict whether and how a small molecule binds to a target can be applied if a structural model of such target is available. The reliability of docking depends, however, on the accuracy of the adopted scoring function (SF)....
In silico toxicology: computational methods for the prediction of chemical toxicity [0.03%]
计算毒理学：预测化学物质毒性的计算方法
Arwa B Raies,Vladimir B Bajic
Arwa B Raies
Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity ...
Lando P Wolters,F Matthias Bickelhaupt
Lando P Wolters
The activation strain model is a powerful tool for understanding reactivity, or inertness, of molecular species. This is done by relating the relative energy of a molecular complex along the reaction energy profile to the structural rigidit...