We introduce a novel multi-level enhanced sampling {strategy|technique|method|approach|tactic} grounded on Gaussian accelerated Molecular Dynamics (GaMD). {First|Initial|Very first|1st|Initially}, we propose a GaMD multi-GPUs-accelerated implementation {within the|inside the} Tinker-HP molecular dynamics package. We introduce the new “dual-water” mode and its use {with the|using the|with all the|together with the} {flexible|versatile} AMOEBA polarizable force field.By adding harmonic boosts {to the|towards the|for the} water stretching and bonding terms, it accelerates the solvent-solute interactions {while|whilst|although|even though|when|though} enabling speedups {thanks to|due to|because of} {the use of|the usage of} {fast|quick|quickly|rapidly|rapid|speedy} multiple–timestep integrators. To {further|additional} {reduce|decrease|minimize|lessen|lower|cut down} time-to-solution, we couple GaMD to Umbrella Sampling (US). The GaMD—US/dual–water {approach|method|strategy} is tested {on the|around the} 1D {Potential|Possible|Prospective} of {Mean|Imply} Force (PMF) {of the|from the|in the|on the|with the|of your} solvated CD2–CD58 {system|method|program|technique} (168000 atoms) {allowing|permitting|enabling} the AMOEBA PMF to converge {within|inside} 1 kcal/mol {of the|from the|in the|on the|with the|of your} experimental {value|worth}. {Finally|Lastly|Ultimately}, Adaptive Sampling (AS) is added enabling AS-GaMD capabilities {but also|but additionally|but in addition} the introduction {of the|from the|in the|on the|with the|of your} new Adaptive Sampling–US–GaMD (ASUS-GaMD) scheme. The {highly|extremely|very|hugely} parallel ASUS–GaMD setup decreases {time to|time for you to} convergence by respectively {10|ten} and 20 {times|occasions|instances} {compared to|in comparison to|in comparison with|when compared with} GaMD-US and US. {Overall|General|All round}, beside the acceleration of PMF computations, Tinker-HP now {allows|enables|permits|makes it possible for} for the simultaneous use of Adaptive Sampling and GaMD-“dual water” enhanced sampling approaches {increasing|growing|escalating|rising} the applicability of polarizable force fields to {large|big|huge|massive|substantial|significant} scale simulations of biological systems. Price of 885588-14-7 6-Bromo-4(1H)-cinnolinone structure PMID:23489613
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