Computational and mathematical methods in medicine
Oct 3, 2022
Water molecules play an important role in many biological processes in terms of stabilizing protein structures, assisting protein folding, and improving binding affinity. It is well known that, due to the impacts of various environmental factors, it ...
Journal of chemical theory and computation
Sep 27, 2022
The ongoing integration of quantum chemistry, statistical mechanics, and artificial intelligence is paving the route toward more effective and accurate strategies for the investigation of the spectroscopic properties of medium-to-large size chromopho...
Computational intelligence and neuroscience
Sep 19, 2022
Capital structure is an integral part of the corporate finance that sources the funds to finance growth and operations. Managers always have to maintain value of the firm to be higher than the cost of capital in order to maximize the shareholders wea...
Journal of chemical information and modeling
Sep 12, 2022
The quantitative description between chemical reaction rates and nucleophilicity parameters plays a crucial role in organic chemistry. In this regard, the formula proposed by Mayr et al. and the constructed reactivity database are important represent...
The application of machine learning to the materials domain has traditionally struggled with two major challenges: a lack of large, curated data sets and the need to understand the physics behind the machine-learning prediction. The former problem is...
Nowadays, supercritical CO(SC-CO) is known as a promising alternative for challengeable organic solvents in the pharmaceutical industry. The mathematical prediction and validation of drug solubility through SC-CO system using novel artificial intelli...
Histocompatibility in solid-organ transplantation has a strong impact on long-term graft survival. Although recent advances in matching of both B-cell epitopes and T-cell epitopes have improved understanding of allorecognition, the immunogenic determ...
The aim of this work was to develop a simple and easy-to-apply model to predict the pH values of deep eutectic solvents (DESs) over a wide range of pH values that can be used in daily work. For this purpose, the pH values of 38 different DESs were me...
Knowledge of RNA solvent accessibility has recently become attractive due to the increasing awareness of its importance for key biological process. Accurately predicting the solvent accessibility of RNA is crucial for understanding its 3D structure a...
Calculation of protein-ligand binding affinity is a cornerstone of drug discovery. Classic implicit solvent models, which have been widely used to accomplish this task, lack accuracy compared to experimental references. Emerging data-driven models, o...
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