Keyword Connections

computational chemistry

Journals

11

1 Molecules (Basel, Switzerland)

2 Chemphyschem : a European journal of chemical physics and physical chemistry

3 BMJ open

4 ChemMedChem

5 journal of biological inorganic chemistry : jbic : a publication of the society of biological inorganic chemistry

6 journal of computer-aided molecular design

7 IEEE Transactions on Neural Networks and Learning Systems

8 Journal of chemical information and modeling

9 structure (london, england : 1993)

10 ieee transactions on visualization and computer graphics

11 pain

Research Groups

1

1 pericas group - green approaches to catalysis for fine chemicals

Bibliographies

11

1 ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations.

2 Effectiveness of problem gambling interventions in a service setting: a protocol for a pragmatic randomised controlled clinical trial.

3 XFEL and NMR Structures of Francisella Lipoprotein Reveal Conformational Space of Drug Target against Tularemia.

4 Computation of electromagnetic properties of molecular ensembles.

5 Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform.

6 A study of Pt(II)-phenanthroline complex interactions with double-stranded and G-quadruplex DNA by ESI-MS, circular dichroism, and computational docking.

7 refining the reaction mechanism of o2 towards its co-substrate in cofactor-free dioxygenases

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

9 Synthesis of Computationally Designed 2,5(6)-Benzimidazole Derivatives via Pd-Catalyzed Reactions for Potential DNA Gyrase B Inhibition.

10 Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway

11 Investigation of fragmentation behaviours of isoquinoline alkaloids by mass spectrometry combined with computational chemistry