Journal of computer-aided molecular design
Jul 17, 2021
Accurate prediction of lipophilicity-logP-based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects. Driven by the SAMPL7 challenge, in this manuscript we describe the steps...
The journal of physical chemistry letters
Jul 7, 2021
We report structural and dynamical properties of liquid water described by the random phase approximation (RPA) correlation together with the exact exchange energy (EXX) within density functional theory. By utilizing thermostated ring polymer molecul...
The journal of physical chemistry letters
Jun 22, 2021
The determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine lear...
Journal of chemical theory and computation
Apr 5, 2021
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD simulations are ...
It has been empirically found that the income structure of market-economy societies obeys a Boltzmann-like income distribution. The empirical evidence has covered more than 66 countries. In this paper, we show that when a human society obeys a Boltzm...
Neural networks : the official journal of the International Neural Network Society
Jan 12, 2021
Quantum information processing tasks require exotic quantum states as a prerequisite. They are usually prepared with many different methods tailored to the specific resource state. Here we provide a versatile unified state preparation scheme based on...
The journal of physical chemistry letters
Jan 8, 2021
Nonradiative electron-hole recombination constitutes a major route for charge and energy losses in copper zinc tin sulfide (CZTS) solar cells. Using a combination of nonadiabatic (NA) molecular dynamics and deep neural networks (DNN), we demonstrated...
Theoretical biology & medical modelling
Jan 6, 2021
BACKGROUND: Stochastic processes leading voltage-gated ion channel dynamics on the nerve cell membrane are a sufficient condition to describe membrane conductance through statistical mechanics of disordered and complex systems.
Journal of the American Chemical Society
Oct 30, 2020
Infrared (IR) absorption provides important chemical fingerprints of biomolecules. Protein secondary structure determination from IR spectra is tedious since its theoretical interpretation requires repeated expensive quantum-mechanical calculations i...
The journal of physical chemistry letters
Oct 26, 2020
Chemical similarity-based approaches employed to repurpose or develop new treatments for emerging diseases, such as COVID-19, correlates molecular structure-based descriptors of drugs with those of a physiological counterpart or clinical phenotype. W...