computational chemistry

Explore academic connections and research related to this keyword

530
Views
29
Total Connections
Search More Keywords

Related Articles & Bibliographies

1
ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations.
Laloo, Jalal Z A;Laloo, Nassirah;Rhyman, Lydia;Ramasami, Ponnadurai;
2017 journal of computer-aided molecular design DOI: 10.1007/s10822-017-0... 316 views
2
Effectiveness of problem gambling interventions in a service setting: a protocol for a pragmatic randomised controlled clinical trial.
Abbott, M;Bellringer, M;Vandal, A C;Hodgins, D C;Battersby, M;Rodda, S N;
2017 BMJ open DOI: 10.1136/bmjopen-2016... 349 views
3
XFEL and NMR Structures of Francisella Lipoprotein Reveal Conformational Space of Drug Target against Tularemia.
Zook, James;Shekhar, Mrinal;Hansen, Debra;Conrad, Chelsie;Grant, Thomas;Gupta, Chitrak;White, Thomas...
2020 structure (london, england : 1993) DOI: S0969-2126(20)30046-... 362 views
4
Computation of electromagnetic properties of molecular ensembles.
Fernandez-Corbaton, Ivan;Beutel, Dominik;Rockstuhl, Carsten;Pausch, Ansgar;Klopper, Wim;
2020 Chemphyschem : a European journal of chemical phys... DOI: 10.1002/cphc.2020000... 321 views
5
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform.
Takahashi, Hideaki;Sakuraba, Shun;Morita, Akihiro;
2020 Journal of chemical information and modeling DOI: 10.1021/acs.jcim.9b0... 324 views
6
A study of Pt(II)-phenanthroline complex interactions with double-stranded and G-quadruplex DNA by ESI-MS, circular dichroism, and computational docking.
Ang, Dale L;Kelso, Celine;Beck, Jennifer L;Ralph, Stephen F;Harman, David G;Aldrich-Wright, Janice R...
2020 journal of biological inorganic chemistry : jbic :... DOI: 10.1007/s00775-020-0... 378 views
7
refining the reaction mechanism of o2 towards its co-substrate in cofactor-free dioxygenases
;Pedro J. Silva
2016 pediatrics DOI: 10.7717/peerj.2805 239 views
8
a computational method for the systematic screening of reaction barriers in enzymes: searching for bacillus circulans xylanase mutants with greater activity towards a synthetic substrate
;Martin R. Hediger;Casper Steinmann;Luca De Vico;Jan H. Jensen
2013 pediatrics DOI: 10.7717/peerj.111 272 views
9
Synthesis of Computationally Designed 2,5(6)-Benzimidazole Derivatives via Pd-Catalyzed Reactions for Potential DNA Gyrase B Inhibition.
Aroso, Rafael T;Guedes, Rita C;Pereira, Mariette M;
2021 Molecules (Basel, Switzerland) DOI: 1326 238 views
10
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Rajwinder Kaur,Dylan J. Nikkel,Stacey D. Wetmore;Rajwinder Kaur;Dylan J. Nikkel;Stacey D. Wetmore;
2020 WIREs Computational Molecular Science DOI: 10.1002/wcms.1471 255 views
11
"SP-G", a putative new surfactant protein--tissue localization and 3D structure.
Rausch, Felix;Schicht, Martin;Paulsen, Friedrich;Ngueya, Ivan;Bräuer, Lars;Brandt, Wolfgang;
2012 PloS one 185 views
12
Evolving Concept of Activity Cliffs.
Stumpfe, Dagmar;Hu, Huabin;Bajorath, Jürgen;
2019 ACS omega DOI: 10.1021/acsomega.9b0... 32 views
13
Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study
Andoni, Mihaiela;Pătraşcu, Jenel Marian;Dehelean, Cristina Adriana;Simu, Georgeta Maria;Şoica, Codru...
2015 croatica chemica acta 224 views
14
Investigation of fragmentation behaviours of isoquinoline alkaloids by mass spectrometry combined with computational chemistry
Qing, Z.
2020 Scientific reports DOI: 10.1038/s41598-019-5... 300 views
15
Synergy between Experiments and Computations: A Green Channel for Revealing Metabolic Mechanism of Xenobiotics in Chemical Toxicology.
Ji, Li;
2020 Chemical research in toxicology DOI: 10.1021/acs.chemrest... 362 views
16
small molecule subgraph detector (smsd) toolkit
;Rahman Syed;Bashton Matthew;Holliday Gemma L;Schrader Rainer;Thornton Janet M
2009 qualitative research in financial markets DOI: 10.1186/1758-2946-1-... 146 views
17
quantitatif structure-activity relationship analysis of a carbazole analog compounds as antibacterial using electronical descriptors
;Islamudin Ahmad
2014 Кантовский сборник DOI: 10.25026/jtpc.v2i5.8... 226 views
19
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
M. Hanwell; D. Curtis; David C. Lonie; T. Vandermeersch; E. Zurek; G. Hutchison
2012 journal of cheminformatics DOI: 10.1186/1758-2946-4-... 20 views

Related Research Groups

No Research Groups Found

No research groups are currently associated with this keyword.

Explore Related Keywords

automation parsing data spreadsheet vba X-ray crystallography nmr spectroscopy drug discovery molecular biophysics francisella tularensis intergrative modeling serial femtosecond crystallography electromagnetic response molecular ensembles t-matrix techniques Docking Mass spectrometry platinum anticancer drug g-quadruplex binding affinity