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3 results for “free-energy calculations”
Minute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A2A receptor activation mechanism
<p>Dataset of the paper "Minute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A2A receptor activation mechanism" accepted for publication on ACS Chem journal.</p>
Data for: Alchemical free-energy calculations at quantum-chemical precision
<p><span><span>In the last decade, machine-learned potentials (MLP) have </span><span>demonstrated</span><span> the capability to predict vario</span><span>us</span><span> QM properties learned from </span><span>a set of reference</span><span> QM calculations. </span><span>Accordingly</span><span>,</span><span> hybrid QM/MM simulation</span><span>s </span><span>can be accelerated</span><span> by replacement of </span><span>expensive</span><span> QM calculation</span><span>s</span><span> with </span><span>efficient </span><span>MLP </span><span>energy prediction</span><span>s</span><span>.</span> <span>At the same time</span><span>, alchemical free energy </span><span>perturbation</span><span>s</span><span> (FEP) </span><span>remain</span> <span>un</span><span>ach</span><span>ie</span><span>vable</span><span> at the QM level of theory.</span> <span>In this work</span><span>,</span><span> we extend the capabilities of the Buffer Region Neural Network </span><span>(</span><span>BuRNN</span><span>) </span><span>QM</span><span>/MM</span><span> scheme towards </span><span>FEP</span><span>.</span> <span>BuRNN</span> <span>introduces a buffer region that experiences full electronic polarization by the QM region to minimize artifacts</span> <span>at </span><span>the </span><span>QM/MM interface</span><span>. </span><span>A </span><span>MLP</span> <span>is </span><span>used to </span><span>predict the energies for the QM </span><span>region</span><span> and its interactions with the buffer region</span><span>. Furthermore, </span><span>BuRNN</span> <span>allow</span><span>s</span><span> us to implement </span><span>FEP </span><span>directly into</span> <span>the </span><span>MLP </span><span>H</span><span>amiltonian</span><span>. </span><span>Here</span><span>, </span><span>we describe the alchemical change </span><span>from methanol to methane in water </span><span>at</span><span> the </span><span>MLP</span><span>/MM level as a proof of concept.</span></span><span> </span></p>
A new predictive group-contribution ideal-heat-capacity model, and its influence on second-derivative properties calculated using a free-energy equation of state
<p>Calculated data for figures 4-8 presented in publication.</p>
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