Data from: Molecular dynamic simulations reveal the structural determinants of fatty acid binding to oxy-myoglobin

Chintapalli SV, Bhardwaj G, Patel R, Shah N, Patterson RL, van Rossum DB, Anishkin A, Adams SH

Date Published: June 11, 2015

DOI: http://dx.doi.org/10.5061/dryad.5g1k6

 

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Title 2V1K_horse_deoxy
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Title horse_oxy
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Title horse_oxy_10ns
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Title horse_oxy_only_wbi_10ns
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Title horse_oxy-OLE_wbi_100ns
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Title horse_oxy-PLM_wbi_100ns
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Title mutant_complex_wbi
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Title par_all27
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Title top_heme
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Title script_construction_deoxy
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Title script_construction_oxy
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Title script_construction_oxy-FA-complex
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Title horse_oxy_only_wbi_10ns_compressed
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Title horse_oxy-OLE_wbi_100ns_compressed
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Title mutant_complex_wbi_compressed
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Title horse_oxy-PLM_wbi_100ns_compressed
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Title Read_Me
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Title top_heme_oxy_optimized_charges
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Description Topology file for the updated oxygen and heme parameters calculated from Quantum Mechanics calculations
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When using this data, please cite the original publication:

Chintapalli SV, Bhardwaj G, Patel R, Shah N, Patterson RL, van Rossum DB, Anishkin A, Adams SH (2015) Data from: Molecular dynamic simulations reveal the structural determinants of fatty acid binding to oxy-myoglobin. PLOS ONE 10(6): e0128496. http://dx.doi.org/10.1371/journal.pone.0128496

Additionally, please cite the Dryad data package:

Chintapalli SV, Bhardwaj G, Patel R, Shah N, Patterson RL, van Rossum DB, Anishkin A, Adams SH (2015) Data from: Molecular dynamic simulations reveal the structural determinants of fatty acid binding to oxy-myoglobin. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.5g1k6
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