Gas solubility data bank for further development of phase equilibrium models

1988 ◽  
Vol 42 ◽  
pp. 185-194
Author(s):  
Maria Molnar-Jobbagy ◽  
Jürgen Rarey-Nies ◽  
Jürgen Gmehling
Keyword(s):  
Phase Equilibrium ◽  
Data Bank ◽  
Solubility Data ◽  
Gas Solubility ◽  
Equilibrium Models ◽  
Further Development

scholarly journals Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata

2021 ◽  
Author(s):  
Sarfraz Ahmad ◽  
Iskandar Abdullah ◽  
Yean Kee Lee ◽  
Mamoona Nazir ◽  
Muhammad Usman Mirza ◽  
...  
Keyword(s):  
Small Molecules ◽  
Md Simulation ◽  
Data Bank ◽  
Binding Pocket ◽  
New Drugs ◽  
Main Protease ◽  
Binding Data ◽  
Starting Point ◽  
Bona Fide ◽  
Further Development

<p>3CLpro is a vital protein for the SARS-CoV-2 replications and its inhibition using small molecules is a <i>bona fide</i> approach used to develop new drugs against the virus. In this study, a comprehensive crystallography-guided fragment-based drug discovery approach was employed to design new inhibitors for SARS-CoV-2 3CLpro. Protein Data Bank was explored to find small molecules cocrystallized with SARS-CoV-2 3CLpro. The fragments sitting in the binding pocket (87) were interactively coupled using various linkers with the intention to get molecules having the same orientation as those of the constituting fragments. In total, 1251 couples were prepared and converted to maximum possible stereoisomers using LigPrep for screening using Glide (standard precision and extra precision), AutoDock Vina, and Prime MMGBSA. Top 22 hits having conformations similar to their cocrystallized fragments were selected for MD simulation on Desmond. MD simulation suggested that 15 hits had conformations very close to their constituting fragments. Results indicated that these hits were computationally reliable and could be considered for further development. This suggests that the study could provide a benchmark starting point for the further design of SARS-CoV-2 3CLpro inhibitors with improved binding (data provided). <br></p>

Thermodynamic Database of the Phase Diagrams in the Au-RE Binary Systems

2016 ◽  
Vol 850 ◽  
pp. 433-438 ◽  
Author(s):  
Yu Heng Li ◽  
Fei Xu ◽  
Peng Wu Yang ◽  
Jia Lian Li ◽  
Lu Jiang Zhou ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Equilibrium ◽  
Thermodynamic Properties ◽  
Phase Diagrams ◽  
Binary Systems ◽  
Thermodynamic Database ◽  
Free Energies ◽  
Significant Information ◽  
Lead Free Solders ◽  
Further Development

The thermodynamic database has been developed for Au-RE binary systems. Based on the experimental data including thermodynamic properties and phase equilibrium, the thermodynamic assessments of phase diagrams in the Au-RE (RE: Nd, Dy, Yb, Gd, Tb, Sm, Lu) binary systems were carried out by using the CALPHAD (Calculation of Phase Diagrams) method. The Gibbs free energies of the solution phases were described by substitutional solution model, and all of the intermetallic compounds were described by sublattice models. The calculated phase diagrams are congruent with the available experimental data. Combined with the assessed Au-RE (RE: La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) binary systems, the thermodynamic database of Au-RE binary systems has been developed, and some significant information of thermodynamic properties and phase equilibrium could be calculated, which is important for the further development of Sn-Au-RE high-temperature lead-free solders.

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