CryoFold: Ab-initio structure determination from electron density maps using molecular dynamics

Mrinal Shekhar; Genki Terashi; Chitrak Gupta; Gaspard Debussche; Nicholas J. Sisco; Jonathan Nguyen; James Zook; John Vant; Daipayan Sarkar; Petra Fromme; Wade D. Van Horn; Ken Dill; Daisuke Kihara; Emad Tajkhorshid; Alberto Perez; Abhishek Singharoy

doi:10.1101/687087

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CryoFold: Ab-initio structure determination from electron density maps using molecular dynamics

Mrinal Shekhar, Genki Terashi, Chitrak Gupta, Gaspard Debussche, Nicholas J. Sisco, Jonathan Nguyen, James Zook, John Vant, Daipayan Sarkar, Petra Fromme, Wade D. Van Horn, Ken Dill, Daisuke Kihara, Emad Tajkhorshid, Alberto Perez, Abhishek Singharoy

doi: https://doi.org/10.1101/687087

Mrinal Shekhar

Center for Biophysics and Quantitative Biology, Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois, 61801, USA

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Genki Terashi

Department of Biological Sciences, Purdue University, West Lafayette, IN 47907, USA

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Chitrak Gupta

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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Gaspard Debussche

Department of Mathematics and Computer Sciences, Grenoble INP, 38000 Grenoble, France

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Nicholas J. Sisco

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Virginia G. Piper Center for Personalized Diagnostics, Arizona State University, Tempe, AZ 85281, USA

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Jonathan Nguyen

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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James Zook

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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John Vant

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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Daipayan Sarkar

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USA

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Petra Fromme

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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Wade D. Van Horn

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Ken Dill

Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

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For correspondence: dill@laufercenter.org emad@life.illinois.edu dkihara@purdue.edu perez@chem.ufl.edu asinghar@asu.edu

Daisuke Kihara

Department of Biological Sciences, Purdue University, West Lafayette, IN 47907, USADepartment of Computer Science, Purdue University, West Lafayette, IN 47907, USA

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For correspondence: dill@laufercenter.org emad@life.illinois.edu dkihara@purdue.edu perez@chem.ufl.edu asinghar@asu.edu

Emad Tajkhorshid

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For correspondence: dill@laufercenter.org emad@life.illinois.edu dkihara@purdue.edu perez@chem.ufl.edu asinghar@asu.edu

Alberto Perez

Chemistry Department, University of Florida, Gainesville, Florida, 32611, USA

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For correspondence: dill@laufercenter.org emad@life.illinois.edu dkihara@purdue.edu perez@chem.ufl.edu asinghar@asu.edu

Abhishek Singharoy

The School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USAThe Biodesign Institute Center for Structural Discovery, Arizona State University, Tempe, AZ 85281, USA

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For correspondence: dill@laufercenter.org emad@life.illinois.edu dkihara@purdue.edu perez@chem.ufl.edu asinghar@asu.edu