Atomic Charge | List of Frontiers open access articles

Original Research

Published on 31 Mar 2020

Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression

in Theoretical and Computational Chemistry

Wei Zhao
Qing Li
Xian-Hui Huang
Li-Hua Bie
Jun Gao

Frontiers in Chemistry

doi 10.3389/fchem.2020.00162

2,858 views
2 citations

Original Research

Published on 09 Feb 2023

Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches

in Biophysics

C. Kirubhanand
J. Merciline Leonora
S. Anitha
R. Sangeetha
K. T. Nachammai
K. Langeswaran
S. Gowtham Kumar

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1124563

6,094 views
19 citations

Original Research

Published on 19 Apr 2023

Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species

in Theoretical and Computational Chemistry

Sasha C. North
Kameron R. Jorgensen
Jason Pricetolstoy
Angela K. Wilson

Frontiers in Chemistry

doi 10.3389/fchem.2023.1152500

15,911 views
50 citations

Hypothesis and Theory

Published on 19 May 2022

A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents

in Pharmacology of Anti-Cancer Drugs

Xiaoyang Yan
Hongwei Gao

Frontiers in Oncology

doi 10.3389/fonc.2022.860159

2,885 views
4 citations

Original Research

Published on 28 Jun 2021

Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests

in Supramolecular Chemistry

Lukas Ustrnul
Tatsiana Burankova
Mario Öeren
Kristina Juhhimenko
Jenni Ilmarinen
Kristjan Siilak
Kamini A. Mishra
Riina Aav

Frontiers in Chemistry

doi 10.3389/fchem.2021.701028

3,693 views
4 citations

Original Research

Published on 24 Apr 2018

Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities

in Experimental Pharmacology and Drug Discovery

Marcelo D. Polêto
Victor H. Rusu
Bruno I. Grisci
Marcio Dorn
Roberto D. Lins
Hugo Verli

Frontiers in Pharmacology

doi 10.3389/fphar.2018.00395

55,062 views
55 citations

Articles

Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression

Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches

Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species

A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents

Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests

Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities