Computational Protocol for Screening GPI-anchored Proteins

2009 ◽  
pp. 164-175
Author(s):  
Wei Cao ◽  
Kazuya Sumikoshi ◽  
Tohru Terada ◽  
Shugo Nakamura ◽  
Katsuhiko Kitamoto ◽  
...  
Keyword(s):  
Computational Protocol

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Polarizable embedding for simulating redox potentials of biomolecules

2019 ◽  
Vol 21 (22) ◽  
pp. 11642-11650 ◽  
Author(s):  
Ruslan N. Tazhigulov ◽  
Pradeep Kumar Gurunathan ◽  
Yongbin Kim ◽  
Lyudmila V. Slipchenko ◽  
Ksenia B. Bravaya
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Theoretical Description ◽  
Biological Macromolecules ◽  
Classical Approach ◽  
Redox Potentials ◽  
Computational Protocol ◽  
Polarizable Embedding

We present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters.

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

2021 ◽  
pp. 10713-10719
Author(s):  
Zhi-Xin Qin ◽  
Matthew Tremblay ◽  
Xin Hong ◽  
Zhongyue J. Yang
Keyword(s):  
Reaction Path ◽  
Path Sampling ◽  
Computational Protocol

Analysis of data from the 1994 International Comparison of Absolute Gravimeters with a single computational protocol

Metrologia ◽  
1995 ◽  
Vol 32 (3) ◽  
pp. 185-192 ◽  
Author(s):  
G S Sasagawa ◽  
F Klopping ◽  
T M vanDam
Keyword(s):  
International Comparison ◽  
Computational Protocol

scholarly journals 1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

2014 ◽  
Vol 16 (29) ◽  
pp. 15699-15708 ◽  
Author(s):  
Ryszard B. Nazarski ◽  
Włodzimierz Makulski
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gas Phase ◽  
Structural Study ◽  
Group 14 ◽  
Computational Protocol ◽  
Isolated Molecules

The gas-phase 1J0,CHs in ‘isolated’ molecules of EMe4 were determined and discussed in terms of their geometric/electronic properties obtained from DFT calculations.

A Computational Protocol to Analyze PDZ/PBM Affinity Data Obtained by High-Throughput Holdup Assay

2021 ◽  
pp. 61-74
Author(s):  
Pau Jané ◽  
Lionel Chiron ◽  
Goran Bich ◽  
Gilles Travé ◽  
Yves Nominé
Keyword(s):  
High Throughput ◽  
Computational Protocol
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