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Objectively and automatically building multi-conformer ligand models in electron densities

Gydo Van Zundert 1 Daniel Keedy 2 Pooja Suresh 2 Amélie Héliou 3, 4 Kenneth Borrelli 1 Tyler Day 1 James Fraser 2 Henry van den Bedem 5
1 Schrödinger
2 Department of Bioengineering and Therapeutic Sciences
3 AMIB - Algorithms and Models for Integrative Biology
LIX - Laboratoire d'informatique de l'École polytechnique [Palaiseau], LRI - Laboratoire de Recherche en Informatique, UP11 - Université Paris-Sud - Paris 11, Inria Saclay - Ile de France
4 LIX - Laboratoire d'informatique de l'École polytechnique [Palaiseau]
5 SLAC - SLAC National Accelerator Laboratory
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Conference papers
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https://hal.inria.fr/hal-01569829
Contributor : Amélie Heliou Connect in order to contact the contributor
Submitted on : Thursday, July 27, 2017 - 4:37:30 PM
Last modification on : Thursday, July 8, 2021 - 3:49:26 AM

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  • HAL Id : hal-01569829, version 1

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CNRS | X | LIX | X-LIX | INRIA | X-DEP-INFO | GS-COMPUTER-SCIENCE

Citation

Gydo Van Zundert, Daniel Keedy, Pooja Suresh, Amélie Héliou, Kenneth Borrelli, et al.. Objectively and automatically building multi-conformer ligand models in electron densities. Conformational ensembles from experimental data and computer simulations, Aug 2017, Berlin, Germany. ⟨hal-01569829⟩

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