Bounds for the Derivatives of the Free Energy and the Pressure of a Hard‐Core System near Close Packing

1965 ◽  
Vol 42 (11) ◽  
pp. 3852-3856 ◽  
Author(s):  
Michael E. Fisher
Keyword(s):  
Free Energy ◽  
Hard Core ◽  
Close Packing ◽  
Core System ◽  
Derivatives Of

System of thermodynamic quantities in the McMillan-Mayer solution theory

1985 ◽  
Vol 50 (4) ◽  
pp. 791-798 ◽  
Author(s):  
Vilém Kodýtek
Keyword(s):  
Free Energy ◽  
Generating Function ◽  
Simple Form ◽  
Unit Volume ◽  
Thermodynamic Quantities ◽  
Solution Theory ◽  
Pure Solvent ◽  
Second Derivatives ◽  
Definition Of ◽  
Derivatives Of

The McMillan-Mayer (MM) free energy per unit volume of solution AMM, is employed as a generating function of the MM system of thermodynamic quantities for solutions in the state of osmotic equilibrium with pure solvent. This system can be defined by replacing the quantities G, T, P, and m in the definition of the Lewis-Randall (LR) system by AMM, T, P0, and c (P0 being the pure solvent pressure). Following this way the LR to MM conversion relations for the first derivatives of the free energy are obtained in a simple form. New relations are derived for its second derivatives.

Docking, Binding Free Energy Estimation, and MD Simulation of Newly Designed CQ and HCQ Analogues Against the Spike-ACE2 Complex of SARS-CoV-2

2021 ◽  
Vol 6 (4) ◽  
pp. 77-89
Author(s):  
Anjoomaara H. Patel ◽  
Riya B. Patel ◽  
MahammadHussain J. Memon ◽  
Samiya S. Patel ◽  
Sharav A. Desai ◽  
...  
Keyword(s):  
Free Energy ◽  
Md Simulation ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Radius Of Gyration ◽  
Ligand Interaction ◽  
Energy Estimation ◽  
Efficacious Treatment ◽  
Protein Ligand Interaction ◽  
Derivatives Of

The coronavirus disease 2019 (COVID-19) virus has been spreading rapidly, and scientists are endeavouring to discover drugs for its efficacious treatment. Chloroquine phosphate, an old drug for treatment of malaria, has shown to have apparent efficacy and acceptable safety against COVID-19. As a part of Drug Discovery Hackathon-2020, in this study, the authors have tried making the derivatives of CQ and HCQ using MarvinSketch by ChemAxon. Molecular docking studies of these ligands were performed using Glide by Schrodinger, and ADME profiles were obtained by using QikProp. The obtained results after data analysis demonstrated that ligands HCQ_imidazoll, choloroquine_3c, HCQ_pyrrolC had good binding affinity and complied with all the ADME parameters. The molecular dynamic simulation of these ligands in complex with the 2019-nCoV RBD/ACE-2-B0AT1 complex PDB ID: 6M17 were carried out, and the parameters like RMSD, RMSF, and radius of gyration were observed to understand the fluctuations and protein-ligand interaction.

Exact solutions for a quantum hard-core system

1985 ◽  
Vol 110 (5) ◽  
pp. 246-248 ◽  
Author(s):  
Anthony D. Klemm
Keyword(s):  
Exact Solutions ◽  
Hard Core ◽  
Core System

Thermodynamic Properties of a Simple Hard‐Core System

1966 ◽  
Vol 45 (10) ◽  
pp. 3649-3659 ◽  
Author(s):  
William G. Hoover ◽  
Francis H. Ree
Keyword(s):  
Thermodynamic Properties ◽  
Hard Core ◽  
Core System

scholarly journals A POLYMER GAS ON A RANDOM SURFACE

1998 ◽  
Vol 13 (02) ◽  
pp. 153-157
Author(s):  
BERGFINNUR DURHUUS ◽  
THORDUR JONSSON
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Virial Coefficients ◽  
Hard Core ◽  
Random Surface ◽  
Random Surfaces

Using the observation that configurations of N polymers with hard core interactions on a closed random surface correspond to random surfaces with N boundary components, we calculate the free energy of a gas of polymers interacting with fully quantized two-dimensioanal gravity. We derive the equation of state for the polymer gas and find that all the virial coefficients beyond the second one vanish identically.

A proton magnetic resonance estimate of the extent of intramolucular hydrogen bonding in derivatives of 2-trifluoromethyl phenol. Solvent effects

1976 ◽  
Vol 54 (14) ◽  
pp. 2243-2248 ◽  
Author(s):  
Ted Schaefer ◽  
J. Brian Rowbotham
Keyword(s):  
Free Energy ◽  
Hydrogen Bonding ◽  
Vapor Phase ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Hydroxyl Group ◽  
Spin Coupling Constants ◽  
Hydroxyl Protons ◽  
Spin Spin Coupling ◽  
Derivatives Of

The long-range spin–spin coupling constants between hydroxyl protons and ring protons or fluorine nuclei are used to establish the conformer populations in iodine and brornine derivatives of 2-trifluoromethylphenol in C6H12, CCl4, and C6D6 solutions. The sequence Cl, [Formula: see text] is established for the so-called hydrogen bonding preferences of the hydroxyl group in 2,4,6-trisubstituted phenols, the corresponding free energy sequence being −ΔG = 1690, 1690 > 1300 > 1230 > 0 ± 200 cal/mol at 32 °C in CCl4 solution. An indirect estimate of the free energy differences in the vapor phase suggests the sequence −ΔG = 2800, 2800 > 2400 > 2300 > 1100 ± 300 cal/mol; the latter value meaning that the hydroxyl group in 4-bromo-2-trifluoromethylphenol prefers the CF3 group by this amount in the vapor phase. Benzene interacts preferentially with the OH group in this compound to the extent of 1300 cal/mol (ΔG), referenced to the vapor phase.

scholarly journals Cavity Catalysis: Modifying Linear Free-energy Relationship under Cooperative Vibrational Strong Coupling

2021 ◽  
Author(s):  
Jyoti Lather ◽  
Thabassum Ahammad N. K ◽  
Jaibir Singh ◽  
Jino George
Keyword(s):  
Free Energy ◽  
Strong Coupling ◽  
Esterification Reaction ◽  
Linear Free Energy Relationship ◽  
Linear Free Energy ◽  
Solvent Molecules ◽  
Derivatives Of

Here, we used an unconventional idea of cooperative vibrational strong coupling of solute and solvent molecules to enhance the rate of an esterification reaction. Different derivatives of p-nitrophenyl benzoate (solute)...

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