Add to ORKGA suite of computer programs has been developed under the general name Thetis, for monitoring structural changes during molecular dynamics (MD) simulations on proteins. Conformational analysis includes estimation of structural similarities during the simulation and analysis of the secondary structure with emphasis on helices. In contrast to available freeware dealing with MD snapshots, Thetis can be used on a series of consecutive MD structures, thus allowing a detailed conformational analysis over the time course of the simulation
The three-dimensional structure of a protein defines not only its size and shape, but also its funct...
This data set contains i. input topologies and coordinates for 179 non-modified and post-translation...
Molecular dynamics (MD) determines the physical motions of atoms of a biological macromolecule in a ...
Protein malfunction can cause human diseases, which makes the protein a target in the process of dru...
Computational methods are used for the study of conformational change in biological molecules. Conve...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Proteins are the building blocks of many living organisms and to study them is to discover many of n...
As genomic repositories increasingly grow with a variety of data from a multitude of organisms, the ...
The work presented in my dissertation focuses on the conformational studies of bio-molecules includi...
Molecular dynamics (MD) simulations are a powerful tool for describing the structure, dynamics, and ...
Understanding protein function requires detailed knowledge about protein dynamics, i.e. the differen...
Methods for investigating conformational motions are developed and applied to a range of protein sys...
The importance of taking into account protein flexibility in drug design and virtual ligand screenin...
In the last two decades, a revolution in biology has shifted the traditional reductive approach to a...
Motivation: A new algorithm to trace conformational transitions in proteins is presented. The method...
The three-dimensional structure of a protein defines not only its size and shape, but also its funct...
This data set contains i. input topologies and coordinates for 179 non-modified and post-translation...
Molecular dynamics (MD) determines the physical motions of atoms of a biological macromolecule in a ...
Protein malfunction can cause human diseases, which makes the protein a target in the process of dru...
Computational methods are used for the study of conformational change in biological molecules. Conve...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Proteins are the building blocks of many living organisms and to study them is to discover many of n...
As genomic repositories increasingly grow with a variety of data from a multitude of organisms, the ...
The work presented in my dissertation focuses on the conformational studies of bio-molecules includi...
Molecular dynamics (MD) simulations are a powerful tool for describing the structure, dynamics, and ...
Understanding protein function requires detailed knowledge about protein dynamics, i.e. the differen...
Methods for investigating conformational motions are developed and applied to a range of protein sys...
The importance of taking into account protein flexibility in drug design and virtual ligand screenin...
In the last two decades, a revolution in biology has shifted the traditional reductive approach to a...
Motivation: A new algorithm to trace conformational transitions in proteins is presented. The method...
The three-dimensional structure of a protein defines not only its size and shape, but also its funct...
This data set contains i. input topologies and coordinates for 179 non-modified and post-translation...
Molecular dynamics (MD) determines the physical motions of atoms of a biological macromolecule in a ...