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ChemFM as a scaling law guided foundation model pre-trained on informative chemicals. [PDF]
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Current Opinion in Chemical Biology, 1997
The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
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The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
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2012
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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2001
Abstract Molecular modelling or computational chemistry have come a long way. From the era when they were restricted to a small number of scientists using very specialized and user-unfriendly software/hardware to the present where we are confronted with a vast amount of well integrated programs and relatively cheap hardware.
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Abstract Molecular modelling or computational chemistry have come a long way. From the era when they were restricted to a small number of scientists using very specialized and user-unfriendly software/hardware to the present where we are confronted with a vast amount of well integrated programs and relatively cheap hardware.
openaire +1 more source