Personal information

Molecular Visualization, WebGL, JavaScript, 3D Graphics
United States

Biography

I am interested in the intersection of structural biology and professional software development to create scalable applications enabling life-scientists to benefit more from three-dimensional structural data. I am especially interested in better integration of 3D molecular coordinates with annotations and primary data. Most importantly I want the resulting visualization to be accessible through a web browser to enable easy access for all interested parties, including colleagues, collaborators, reviewers and educators.

During the work on my PhD thesis (“The dynamic coupling interface of G protein coupled receptors – A molecular dynamics simulations study”) I gained in-depth expertise not only in structural biology but also in handling, analyzing and visualizing large structural datasets. Closely cooperating with experimental biophysicists/-chemists and comparing their data with my computational results has been vital to the success of the work and has lead to multiple peer-reviewed publications.

I started and continue to lead an open-source software project (NGL Viewer) for the visualization of 3D molecular data, including the display of atomic coordinates and electron densities. Since then the viewer has been adopted by various websites including the RCSB Protein Data Bank at the San Diego Supercomputer Center. Further, the viewer has started to attract community code contributions highlighting the need for such a software and attesting the project’s code quality.

Combining my experience in structural biology/biophysics and structural bioinformatics allows me to effectively develop innovative visualization software for 3D molecular data. My work makes experimental data and annotations more accessible to a wide audience of researchers, educators and the interested public. I am seeking grant and collaboration opportunities to further develop the NGL Viewer as a foundation to create specialized but accessible visualization solutions for 3D molecular data.

Activities

Employment (5)

Dassault Systèmes (United States): San Diego, California, US

2020-05-26 to present | Software Engineering Manager (BIOVIA R&D)
Employment
Source: Self-asserted source
Alexander Rose

University of California San Diego: La Jolla, CA, US

2018-07-01 to 2020-05-25 | Assistant Project Scientist (RCSB Protein Data Bank, San Diego Supercomputer Center)
Employment
Source: Self-asserted source
Alexander Rose

University of California San Diego: La Jolla, CA, US

2018-02-01 to 2020-05-25 | Computational and Data Science Research Specialist IV (RCSB Protein Data Bank, San Diego Supercomputer Center)
Employment
Source: Self-asserted source
Alexander Rose

University of California San Diego: La Jolla, CA, US

2015-12-14 to 2018-01-31 | Computational and Data Science Research Specialist III (RCSB Protein Data Bank, San Diego Supercomputer Center)
Employment
Source: Self-asserted source
Alexander Rose

Charité Universitätsmedizin Berlin: Berlin, Berlin, DE

2010-08 to 2015-10 | Doktorand/Wissenschaftlicher Mitarbeiter (Institut für medizinische Physik und Biophysik)
Employment
Source: Self-asserted source
Alexander Rose

Education and qualifications (3)

Humboldt-Universität zu Berlin: Berlin, Berlin, DE

2010 to 2015 | Dr. rer. nat. (Biophysik)
Education
Source: Self-asserted source
Alexander Rose

Freie Universität Berlin: Berlin, Berlin, DE

2007 to 2010 | M.Sc. in Bioinformatics (Informatik)
Education
Source: Self-asserted source
Alexander Rose

Freie Universität Berlin: Berlin, Berlin, DE

2004 to 2007 | B.Sc. in Bioinformatics (Informatik)
Education
Source: Self-asserted source
Alexander Rose

Works (39)

Visualizing and analyzing 3D biomolecular structures using Mol* at RCSB.org: Influenza A H5N1 virus proteome case study

Protein Science
2025-04 | Journal article
Contributors: Sebastian Bittrich; Alexander S. Rose; David Sehnal; Jose M. Duarte; Yana Rose; Joan Segura; Dennis W. Piehl; Brinda Vallat; Chenghua Shao; Charmi Bhikadiya et al.
Source: check_circle
Crossref

Mesoscale Explorer - Visual Exploration of Large-Scale Molecular Models

2024-09-03 | Preprint
Contributors: Alexander Rose; David Sehnal; David S. Goodsell; Ludovic Autin
Source: check_circle
Crossref

Mol* Volumes and Segmentations: visualization and interpretation of cell imaging data alongside macromolecular structure data and biological annotations

Nucleic Acids Research
2023-07-05 | Journal article
Part of ISSN: 0305-1048
Part of ISSN: 1362-4962
Contributors: Aliaksei Chareshneu; Adam Midlik; Crina-Maria Ionescu; Alexander Rose; Vladimír Horský; Alessio Cantara; Radka Svobodova; Karel Berka; David Sehnal
Source: Self-asserted source
Alexander Rose

MDsrv: visual sharing and analysis of molecular dynamics simulations

Nucleic Acids Research
2022-07-05 | Journal article
Contributors: Michelle Kampfrath; René Staritzbichler; Guillermo Pérez Hernández; Alexander S Rose; Johanna K S Tiemann; Gerik Scheuermann; Daniel Wiegreffe; Peter W Hildebrand
Source: check_circle
Crossref

Visual Analysis of Large‐Scale Protein‐Ligand Interaction Data

Computer Graphics Forum
2021-09 | Journal article
Contributors: Karsten Schatz; Juan José Franco‐Moreno; Marco Schäfer; Alexander S. Rose; Valerio Ferrario; Jürgen Pleiss; Pere‐Pau Vázquez; Thomas Ertl; Michael Krone
Source: check_circle
Crossref

Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures

Nucleic Acids Research
2021-07-02 | Journal article
Contributors: David Sehnal; Sebastian Bittrich; Mandar Deshpande; Radka Svobodová; Karel Berka; Václav Bazgier; Sameer Velankar; Stephen K Burley; Jaroslav Koča; Alexander S Rose
Source: check_circle
Crossref

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

Journal of Molecular Biology
2021-05 | Journal article
Part of ISSN: 0022-2836
Contributors: Yana Rose; Jose M. Duarte; Robert Lowe; Joan Segura; Chunxiao Bi; Charmi Bhikadiya; Li Chen; Alexander S. Rose; Sebastian Bittrich; Stephen K. Burley et al.
Source: Self-asserted source
Alexander Rose

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

iScience
2021-02 | Journal article | Author
Part of ISSN: 2589-0042
Contributors: Christoph Gorgulla; Krishna M. Padmanabha Das; Kendra Leigh; Marco Cespugli; Patrick D. Fischer; Zi-Fu Wang; Guilhem Tesseyre; Shreya Pandita; Alec Shnapir; Anthony Calderaio et al.
Source: Self-asserted source
Alexander Rose

RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences

Nucleic Acids Research
2021-01-08 | Journal article
Part of ISSN: 0305-1048
Part of ISSN: 1362-4962
Contributors: Stephen K. Burley; Charmi Bhikadiya; Chunxiao Bi; Sebastian Bittrich; Li Chen; Gregg Crichlow; Cole H Christie; Kenneth Dalenberg; Luigi Di Costanzo; Jose M Duarte et al.
Source: Self-asserted source
Alexander Rose

Real-time structural motif searching in proteins using an inverted index strategy

PLOS Computational Biology
2020-12-07 | Journal article
Contributors: Sebastian Bittrich; Marco Punta; Stephen K. Burley; Alexander S. Rose
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

High-performance macromolecular data delivery and visualization for the web

Acta Crystallographica Section D Structural Biology
2020-12-01 | Journal article
Contributors: David Sehnal; Radka Svobodová; Karel Berka; Alexander S. Rose; Stephen K. Burley; Sameer Velankar; Jaroslav Koča
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

BinaryCIF and CIFTools—Lightweight, efficient and extensible macromolecular data management

PLOS Computational Biology
2020-10-19 | Journal article
Contributors: David Sehnal; Dina Schneidman-Duhovny; Sebastian Bittrich; Sameer Velankar; Jaroslav Koča; Radka Svobodová; Stephen K. Burley; Alexander S. Rose
Source: check_circle
Crossref

Molecular Graphics: Bridging Structural Biologists and Computer Scientists.

Structure (London, England : 1993)
2019-09 | Journal article
Contributors: Martinez X; Krone M; Alharbi N; Rose AS; Laramee RS; O'Donoghue S; Baaden M; Chavent M
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Bringing Molecular Dynamics Simulation Data into View.

Trends in biochemical sciences
2019-07 | Journal article
Contributors: Hildebrand PW; Rose AS; Tiemann JKS
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Protein Data Bank: the single global archive for 3D macromolecular structure data.

Nucleic acids research
2019-01 | Journal article
Contributors: wwPDB consortium
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy.

Nucleic acids research
2019-01 | Journal article
Contributors: Burley SK; Berman HM; Bhikadiya C; Bi C; Chen L; Di Costanzo L; Christie C; Dalenberg K; Duarte JM; Dutta S et al.
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Mol*: Towards a Common Library and Tools for Web Molecular Graphics

Workshop on Molecular Graphics and Visual Analysis of Molecular Data
2018 | Conference paper
Part of ISBN: 978-3-03868-061-1
Source: Self-asserted source
Alexander Rose

NGL viewer: web-based molecular graphics for large complexes

Bioinformatics
2018-11-01 | Journal article
Contributors: Alexander S Rose; Anthony R Bradley; Yana Valasatava; Jose M Duarte; Andreas Prlić; Peter W Rose; Alfonso Valencia
Source: check_circle
Crossref

FragFit: a web-application for interactive modeling of protein segments into cryo-EM density maps

Nucleic Acids Research
2018-07-02 | Journal article
Contributors: Johanna KS Tiemann; Alexander S Rose; Jochen Ismer; Mitra D Darvish; Tarek Hilal; Christian MT Spahn; Peter W Hildebrand
Source: check_circle
Crossref

NGLview–interactive molecular graphics for Jupyter notebooks

Bioinformatics
2018-04-01 | Journal article
Contributors: Hai Nguyen; David A Case; Alexander S Rose; Alfonso Valencia
Source: check_circle
Crossref

The arrestin-1 finger loop interacts with two distinct conformations of active rhodopsin.

The Journal of Biological Chemistry
2018-01 | Journal article
Contributors: Elgeti M; Kazmin R; Rose AS; Szczepek M; Hildebrand PW; Bartl FJ; Scheerer P; Hofmann KP
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Molecular Visualization of Computational Biology Data: A Survey of Surveys

EuroVis 2017 - Short Papers
2017 | Conference paper
Part of ISBN: 978-3-03868-043-7
Source: Self-asserted source
Alexander Rose

Towards an efficient compression of 3D coordinates of macromolecular structures.

2017 | Journal article
Contributors: Valasatava Y; Bradley AR; Rose AS; Duarte JM; Prlić A; Rose PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

MDsrv: viewing and sharing molecular dynamics simulations on the web

Nature Methods
2017-12-30 | Journal article
Contributors: Johanna K S Tiemann; Ramon Guixà-González; Peter W Hildebrand; Alexander S Rose
Source: check_circle
Crossref

MMTF—An efficient file format for the transmission, visualization, and analysis of macromolecular structures

PLOS Computational Biology
2017-06-02 | Journal article
Contributors: Anthony R. Bradley; Dina Schneidman; Alexander S. Rose; Antonín Pavelka; Yana Valasatava; Jose M. Duarte; Andreas Prlić; Peter W. Rose
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

DeepSite: Protein binding site predictor using 3D-convolutional neural networks.

2017-05 | Journal article
Contributors: Jiménez J; Doerr S; Martínez-Rosell G; Rose AS; De Fabritiis G
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Web-based molecular graphics for large complexes

Proceedings of the 21st International Conference on Web3D Technology - Web3D '16
2016 | Conference paper
Contributors: Alexander S. Rose; Anthony R. Bradley; Yana Valasatava; Jose M. Duarte; Andreas Prlić; Peter W. Rose
Source: Self-asserted source
Alexander Rose via Crossref Metadata Search

The RCSB protein data bank: integrative view of protein, gene and 3D structural information.

2016-10 | Journal article
Contributors: Rose PW; Prlić A; Altunkaya A; Bi C; Bradley AR; Christie CH; Costanzo LD; Duarte JM; Dutta S; Feng Z et al.
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

SL2: an interactive webtool for modeling of missing segments in proteins.

2016-07 | Journal article
Contributors: Ismer J; Rose AS; Tiemann JK; Goede A; Preissner R; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central

Role of structural dynamics at the receptor G protein interface for signal transduction

PLoS ONE
2015 | Journal article
EID:

2-s2.0-84960077614

Contributors: Rose, A.S.; Zachariae, U.; Grubmãller, H.; Hofmann, K.P.; Scheerer, P.; Hildebrand, P.W.
Source: Self-asserted source
Alexander Rose via Scopus - Elsevier

NGL Viewer: a web application for molecular visualization.

2015-07 | Journal article
Contributors: Rose AS; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

The activation pathway of human rhodopsin in comparison to bovine rhodopsin.

2015-06 | Journal article
Contributors: Kazmin R; Rose A; Szczepek M; Elgeti M; Ritter E; Piechnick R; Hofmann KP; Scheerer P; Hildebrand PW; Bartl FJ
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

Crystal structure of a common GPCR-binding interface for G protein and arrestin.

2014 | Journal article
Contributors: Szczepek M; Beyrière F; Hofmann KP; Elgeti M; Kazmin R; Rose A; Bartl FJ; von Stetten D; Heck M; Sommer ME et al.
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

Position of transmembrane helix 6 determines receptor G protein coupling specificity.

2014-08 | Journal article
Contributors: Rose AS; Elgeti M; Zachariae U; Grubmüller H; Hofmann KP; Scheerer P; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

MP:PD--a data base of internal packing densities, internal packing defects and internal waters of helical membrane proteins.

2014-01 | Journal article
Contributors: Rose A; Theune D; Goede A; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

Precision vs flexibility in GPCR signaling.

2013-08 | Journal article
Contributors: Elgeti M; Rose AS; Bartl FJ; Hildebrand PW; Hofmann KP; Heck M
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

Voronoia4RNA--a database of atomic packing densities of RNA structures and their complexes.

2013-01 | Journal article
Contributors: Ismer J; Rose AS; Tiemann JK; Goede A; Rother K; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

MPlot--a server to analyze and visualize tertiary structure contacts and geometrical features of helical membrane proteins.

2010-07 | Journal article
Contributors: Rose A; Goede A; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

RHYTHM--a server to predict the orientation of transmembrane helices in channels and membrane-coils.

2009-07 | Journal article
Contributors: Rose A; Lorenzen S; Goede A; Gruening B; Hildebrand PW
Source: Self-asserted source
Alexander Rose via Europe PubMed Central
grade
Preferred source (of 2)‎

Peer review (24 reviews for 8 publications/grants)

Review activity for Bioinformatics (8)
Review activity for Computational and Structural Biotechnology Journal (1)
Review activity for Computational biology and chemistry (3)
Review activity for Journal of chemical information and modeling. (5)
Review activity for Journal of chemical information and modeling. (3)
Review activity for Nature methods. (1)
Review activity for Nucleic acids research. (2)
Review activity for PeerJ. (1)