consensus on which proposals it judged best met the selection criteria, and, in some cases, decided to suggest a modified allocation of time on Anton.

The committee concluded that the 45 proposals listed below best met the selection criteria set forth in the RFP for Biomolecular Simulation Time on Anton. Of these 45 proposals, 12 proposals were selected for a modified allocation (identified below with an *). Detailed comments for each of the 52 proposals considered by the committee are included in Appendix B.

In numerical order by proposal submission number, the proposals that the committee concluded best met the selection criteria are:

PSCA12004P Structural and Dynamic Effects of Antifreeze Proteins on Water; PI: Lin, Tufts University [New user, identified for 65,000 node-hours]*

PSCA12005P Dynamic coupling and fluctuations in protein-protein complexes; PI: Buck, Case Western Reserve University [Returning user, identified for 50,000 node-hours]

PSCA12006P Atomistic mechanism of the nucleotide-dependent kinesin conformational changes assisted by the microtubule; PI: Hwang, Texas A&M University [Returning user, identified for 100,000 node-hours]

PSCA12008P Watching a small chemical chaperone in action: a dynamical approach using the Anton supercomputer; PI: Berne, Columbia University [Returning user, identified for 100,000 node-hours]

PSCA12010P Dynamics of the Early Translational Machinery; PI: Luthey-Schulten, University of Illinois [Returning user, identified for 100,000 node-hours]

PSCA12012P Microsecond scale simulations to characterize mutations and phosphorylations in full length troponin; PI: McCammon, University of California San Diego [Returning user, identified for 100,000 node-hours]

PSCA12013P Hidden Intermediates and Salt-induced Refolding; PI: Huo, Clark University [Returning user, identified for 100,000 node-hours]

PSCA12014P Predicting experimental signatures of lateral phase separation in ternary bilayers: Anchored domains or floating rafts?; PI: Lyman, University of Delaware [Returning user, identified for 100,000 node-hours]

PSCA12016P Elucidating the mechanism of pH-gating, solute selectivity, and flux of UreI, the urea channel of Helicobacter pylori; PI: Luecke, University of California Irvine [Returning user, identified for 80,000 node-hours]

PSCA12017P 20 microsecond simulation of charge-shift electron transfer reaction in bacterial photosynthesis; PI: Matyushov, Arizona State University [New user, identified for 45,000 node-hours]

PSCA12018P Exploring the Membrane Selectivity of Antimicrobial Peptides; PI: Kim, University of California San Diego [Returning user, identified for 59,000 node-hours]

PSCA12021P Molecular Dynamics Simulations of p53-DNA Complexes; PI: Rohs, University of Southern California [New user, identified for 65,000 node-hours]*



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