Saulius Gražulis

10PUBLICATIONS
70CO-AUTHORS
Computational chemistryProgramming languagesCrystallographyBiomolecular modelling and designQuery processing and optimisation
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Publications (10)

|Jun 11, 2026
Determination of bonding radii from small-molecule crystal structures.

|Aug 09, 2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

Matthew L Evans, Johan Bergsma, Andrius Merkys

|Dec 20, 2023
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.

Antanas Vaitkus, Andrius Merkys, Thomas Sander

|Jul 13, 2023
Building protein structure-specific rotamer libraries.

Algirdas Grybauskas, Saulius Gražulis

|Feb 23, 2023
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions.

Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas

|May 06, 2021
Validation of the Crystallography Open Database using the Crystallographic Information Framework.

Antanas Vaitkus, Andrius Merkys, Saulius Gražulis

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Frequent Collaborators

8 joint publications

Andrius Merkys

7 joint publications

Antanas Vaitkus

3 joint publications

Miguel Quirós

3 joint publications

Algirdas Grybauskas