reaction coordinates - 2024 ACF Nationals

Question

Lennard-Jonesium (“lennard-jones-ium”) 38 requires enhanced sampling to visit the entire space spanned by these variables because it is not ergodic on the timescale of the simulation. Berendsen et al. extracted the essential dynamics of protein fluctuations into modes that make excellent choices for these variables, which are obtained through dimensional reduction of trajectories in molecular dynamics. An “intrinsic” choice (10[1])of these variables traces the unique minimum energy path through 3N-minus-6-dimensional configuration space. (-5[2])The synchronous transit method finds points where the derivative of the Gibbs free energy with respect to these (10[1])variables (10[1])is zero on a PES (“P-E-S”). These (10[1])variables are the x-axis on plots (10[1])with local maxima at transition states. (10[2]-5[1])For (10[1]-5[1])10 (10[1])points, (10[1])name these variables chosen (10[1])to represent changes (10[1])in structure (10[1])during a reaction. ■END■ (10[5]0[10])

ANSWER: reaction coordinates [or collective variables; accept intrinsic reaction coordinates or geometric coordinates or order parameters; prompt on parameters; prompt on atomic or nuclear positions, bond angles, dihedral angles, or bond lengths by asking “they are part of what broader set of variables?”]

= Average correct buzz position

Summary


2024 ACF Nationals	2024-04-21	Y	23	78%	0%	17%	107.56

Buzzes

Player	Team	Opponent	Buzz Position	Value
Rasheeq Azad	North Carolina B	Minnesota B	57	10
Connor Blake	Chicago B	Cornell A	70	-5
Bryan Ugaz	Arizona State	Penn	70	-5
Adam Fine	Chicago A	Columbia A	88	10
Andrew Wang	Illinois	Yale A	89	10
Matt Schiavone	Purdue	WUSTL A	95	10
Michal Gerasimiuk	Stanford	Texas	101	10
Jason Hong	Brown	Toronto A	107	-5
Swapnil Garg	Berkeley A	NYU	107	10
Vincent Du	North Carolina A	Waterloo	107	10
Yashwanth Bajji	Michigan	Iowa State	108	-5
Tiffany Zhou	Florida	Toronto B	108	10
Kevin Park	Claremont Colleges	WUSTL B	109	10
Andrew Salij	Northwestern	Georgia Tech	110	10
Alex Akridge	Indiana	Minnesota A	114	10
Joy An	Harvard	Truman State	117	10
Derek Chen	Columbia B	Duke	119	10
Kunaal Chandrashekar	Toronto A	Brown	123	10
Rohan Shelke	Berkeley B	Chicago C	123	10
Asha Basu	McGill	Cornell B	123	0
Andrew Ellis	Kentucky	Chicago D	123	0
Ezra Santos	Chicago D	Kentucky	123	0
Yared Tadesse	Cornell B	McGill	123	0
David Bass	Johns Hopkins	Maryland	123	10
Guy Indorante	Iowa State	Michigan	123	0
Max Hodes	Chicago C	Berkeley B	123	0
Richard Niu	Cornell A	Chicago B	123	10
Lydia Tarekegn	Yale B	Rutgers	123	0
Maude-Sophie Lockman	Ottawa	Virginia	123	0
Joseph Chambers	Virginia	Ottawa	123	0
Kushal Aluru	Rutgers	Yale B	123	10
Andrew Hanna	Penn	Arizona State	123	0