computational chemistry

1 st National Chemistry & Nanotechnology

Computational chemistry

Using QSAR Calculation of Phenyl Amino Phenanthridine Quinones Derivatives for the Treatment of Cancer Disease with Using GA-MLR Method

A QSAR Calculation on Biological Activities of Amid Derivatives for the Treatment of Parkinson’s  Disease

QSAR Study on Pyrrolo[3,2-d]Pyrimidine-7-Carbonitrile Derivatives for Anti-Diabetic Drugs

Ant Colony Optimization as Feature ion Metho in Quantitative Structure-Retention Index Relationship Study of Haloalkanes

Computational Method for Removal of Methanol and Diethylene Glycol Poisoning by Using Carbon Nanotube

Interaction of Ions Nickel and Copper withCarbonNanotubes and BoronNitride in Cell  Membrane using Density Functional Theory

A QSAR Study on Biological Activities of 1, 2-Ethylenediamine Derivatives as Antituberculosis Drugs

NSAIDS Dissociation Constant Determination by Theoretical Method

Optimum Nucleation Temperature and Heating Rate of Dense Cordierite Bulk Glass-Ceramics

Effect of CeO2 on Thermal and Structural Properties of MgO-Al2O3-SiO2 Glasses

Using QSAR Calculation of Amid Derivatives for the Treatment of parkinson’s  Disease

Using QSAR Calculation of Amid Derivatives for the Treatment of Coronary Artery Disease  

A QSAR Study on Pentanamide Compounds as Stomach Cancer Drug

Theoretical Determination of Dissociation constants for Anti-HIV Drugs

Theoretical Investigation of Interaction between Main Metals and Calix[4]arene

Investigation of Interaction between Nonsteroidal Anti-Inflammatory Drugs (NSAIDS) and Drug Carriers: A Theoretical Approach

Dissociation Constant Determination of Anticancer Drugs: A Theoretical Approach

Quantitative Structure-Retention Index Relationship Study of Halogenated Aliphatic Hydrocarbons Using Artificial Neural Network

Quantitative Structure Retention Index Relationship Study of a Group of Acyclic Alkanes Using Atom-Type-based AI Topological Indices

A QSAR Study on a Series of N-Aryl Benzamide Derivatives as Anti-Hepatitis C Virus Agents  

Using QSAR Calculation on 1, 2-Ethylenediamine Derivatives as Anti-Tuberculosis Drugs

The Modeling of Calix[4]arene as Drug Carrier

The Complexation of Calix[6]arene with Anti-tumor Drug as Drug Delivery

Stepwise-MLR and PLS Study on 1,4-Naphthoquinones Derivatives with Activity on Prostate Cancer