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Insights into the mechanism of the PIK3CA E545K activating mutation using MD ...
The kinase PI3Ka is involved in fundamental cellular processes such as cell proliferation and differentiation and is frequently mutated in human malignancies. One of the... -
Sequence Prediction Algorithms vs. Infrared Spectroscopy for Proteins Seconda...
More than 80% of the known protein structures are determined using the Macromolecular Crystallography (MX) technique that is feasible in only Synchrotron light facilities. Two... -
Thermodynamic patterns of eukaryotic genes
As it reads the information encoded throughout the genome, RNA polymerase II can travel along the DNA template for thousands of nucleotides. In the process, it encounters the... -
CCC Cancer Cells Classification
This dataset has no description
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Calculation of Local Mode Frequencies (Partial Vibrational Density of States)...
Development of analytic derivatives techniques in computational quantum chemistry has paved the way towards practically routine algorithms for computation of vibrational... -
Dataset from the study “SEMIEMPIRICAL ATOM-CENTERED DENSITY MATRIX PROPAGATIO...
This dataset contains the complete molecular dynamics (MD) trajectories of free irinotecan molecule at several temperatures. MD study of irinotecan molecule was carried out with... -
Exploring a Non-ATP Pocket for Potential Allosteric Modulation of PI3Kα
Allosteric modulators offer a novel approach for kinase inhibition because they target less conserved binding sites compared to the active site thus, higher selectivity may be... -
Arachidonic Acid
This dataset has no description
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Computer-aided drug design to predict binding poses and relative binding aff...
Computer-aided drug design has become an integral part of drug discovery and development efforts in the pharmaceutical and biotechnology industry, and is nowadays extensively... -
Principles of Computer-Aided Drug Design
Principles of Computer-Aided Drug Design -
Molecular Dynamics simulations of lysozyme in water
The main objective of this practical is to provide an overview of classical Molecu- lar Dynamics (MD) simulations and Normal Mode Analysis (NMA) by examining the protein... -
Investigating the Structure and Dynamics of the PIK3CA Wild-Type and H1047R O...
The PIK3CA gene is one of the most frequently mutated oncogenes in human cancers. It encodes p110a the catalytic subunit of phosphatidylinositol 3-kinase alpha (PI3Ka which... -
Investigating the effect of RXRa S427F mutant on RXRa tetramers
Retinoid X nuclear receptors (RXRs) are ligand-dependent transcriptional modulators that execute their biological action through the generation of functional heterodimers.... -
Metal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III a...
A multiscale computational study is reported that investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III... -
PSOMI - VERSION 1
This dataset has no description
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algorithm lookup test dataset
This dataset has no description
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algorithm lookup test dataset
This dataset has no description
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testtxt
This dataset has no description
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insights_into_the_mechanism_of_the_pik3ca_e545k_activating_mutation_using_md_...
The kinase PI3Ka is involved in fundamental cellular processes such as cell proliferation and differentiation and is frequently mutated in human malignancies. One of the... -
using_physicsbased_pose_predictions_and_free_energy_perturbation_calculations...
Computer-aided drug design has become an integral part of drug discovery and development efforts in the pharmaceutical and biotechnology industry, and is nowadays extensively...
