Journal of chemical information and modeling
May 25, 2021
Computational predictions of the thermodynamic properties of molecules and materials play a central role in contemporary reaction prediction and kinetic modeling. Due to the lack of experimental data and computational cost of high-level quantum chemi...
A global pandemic has emerged following the appearance of the new severe acute respiratory virus whose official name is the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), strongly affecting the health sector as well as the world econom...
The energetics of protein-carbohydrate interactions, central to many life processes, cannot yet be manipulated predictably. This is mostly due to an incomplete quantitative understanding of the enthalpic and entropic basis of these interactions in aq...
In this study, Levenberg Marquardt back propagation algorithm was used to train the Artificial Neural Network (ANN) and to predict the adsorptive removal of cationic dye Basic Violet 03 (BV03) by biochar derived from biowaste of groundnut hull. The e...
Journal of chemical information and modeling
Feb 25, 2021
The development of efficient models for predicting specific properties through machine learning is of great importance for the innovation of chemistry and material science. However, predicting global electronic structure properties like Frontier mole...
Accurate predictions of RNA secondary structures can help uncover the roles of functional non-coding RNAs. Although machine learning-based models have achieved high performance in terms of prediction accuracy, overfitting is a common risk for such hi...
Journal of chemical information and modeling
Feb 5, 2021
Solvation free energy is a fundamental property that influences various chemical and biological processes, such as reaction rates, protein folding, drug binding, and bioavailability of drugs. In this work, we present a deep learning method based on g...
Journal of molecular graphics & modelling
Jan 29, 2021
A priori knowledge of physicochemical properties such as melting and boiling could expedite materials discovery. However, theoretical modeling from first principles poses a challenge for efficient virtual screening of potential candidates. As an alte...
Structural insight of the protein-protein interaction (PPI) interface can provide knowledge about the kinetics, thermodynamics and molecular functions of the complex while elucidating its role in diseases and further enabling it as a potential therap...
Accurate determination of the physicochemical characteristics of ionic liquids (ILs), especially viscosity, at widespread operating conditions is of a vital role for various fields. In this study, the viscosity of pure ILs is modeled using three appr...