Login

5th Users' Conference of IT4Innovations

9 November 2021
IT4Innovations
Europe/Prague timezone

Support

Session

Users' Talk II

9 Nov 2021, 13:00
Online (IT4Innovations)

Online

IT4Innovations

Presentation materials

There are no materials yet.

  1. 105. PeptideCS: Close to Complete Mapping of the Conformational Space of All Dipeptides by the Quantum Chemical Method
    Tadeas Kalvoda (Institute of Organic chemistry and Biochemistry of the CAS)
    09/11/2021, 13:00
    Users' talks
    User's talk

    To understand how the conformational space of small peptide fragments determine the formation of protein three-dimensional structures is one of the important goals of modern biochemistry and structural biology. Achieving this goal will allow significant progress, for example, in the design of specific enzyme-based catalysts which would greatly simplify chemical synthesis in industry. Full...

    Go to contribution page
  2. 75. Tuning Nanoscale Intrinsic Friction via Quantum Mechanical Descriptors
    Dr Antonio Cammarata (Czech Technical University in Prague)
    09/11/2021, 13:20
    Users' talks
    User's talk

    Study of friction and energy dissipation always relied on direct observations. Actual theories provide limited prediction on the frictional and dissipative properties if only the material chemistry and geometry are known. We here develop a framework to study intrinsic friction and energy dissipation based on the only knowledge of the normal modes of the system at the equilibrium. To this aim,...

    Go to contribution page
  3. 92. Performance of VASP.6 on IT4I GPU accelerated supercomputers
    Sergiu Arapan (IT4Innovations VŠB - TU Ostrava)
    09/11/2021, 13:40
    Users' talks
    User's talk

    VASP software (Vienna ab-initio simulation package) is one of the widely used Density Functional Theory implementations to predict and design materials properties. As such, it is present almost on all supercomputers and it is also a numerical code that heavily uses computational resources. On new architectures, however, the default compilations of VASP are often sub optimal, resulting in an...

    Go to contribution page
  4. 65. Interactions of Macrocyclic Inhibitors with STING Protein – Novel Route to Treat Cancer and Chronic Hepatitis B
    Lubomir Rulisek
    Users' talks
    User's talk

    Computational treatment of ligand:protein interactions represents an old, but yet unsolved challenge in theoretical chemistry. It has been shown by us and others that quantum chemical methods are a preferred option in (semi)quantitative description of ligand binding. Sometimes denoted as “QM/MM-scoring”, the hybrid quantum mechanical and molecular mechanical (QM/MM) approach, combined with...

    Go to contribution page
Building timetable...