Search Results - Open Polar - "Quantum mechanics"

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Computational Studies of Candida Antarctica Lipase B to Test its Capability as a Starting Point to Redesign New Diels-Alderases

by Świderek, Katarzyna, Moliner, Vicent
Published in The Journal of Physical Chemistry B (2015)
“... Diels-Alderase has been explored by means of theoretical quantum mechanics/molecular mechanics (QM/MM...”

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2

Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes

by Galmés, Miquel À., Nödling, Alexander R., Luk, Louis, Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2021)
“... (CALB). The study, combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep...”

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3

Combined theoretical and experimental study to unravel the differences in promiscuous amidase activity of two nonhomologous enzymes

by Galmés, Miquel À., Nodling, Alexander R., Luk, Louis, Swiderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2021)
“..., combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep machine learning...”

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4

Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

by Galmés, Miquel À, García-Junceda, Eduardo, Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2020)
“... different substrates has been studied by theoretical quantum mechanics/molecular mechanics methods...”

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5

Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides

by Galmés, Miquel À, Świderek, Katarzyna, Moliner, Vicent
Published in Journal of Chemical Information and Modeling (2021)
“... to traditional synthetic methods. In the present paper, a hybrid quantum mechanics/molecular mechanics (QM/MM...”

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6

Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point to Redesing New Diels-Alderases

by Świderek, Katarzyna, Moliner, Vicent
Published in The Journal of Physical Chemistry B (2017)
“... Diels-Alderase has been explored by means of theoretical quantum mechanics/molecular mechanics (QM/MM...”

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7

Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes

by Galmés, Miquel À, Nödling, Alexander, Luk, Louis Y. P., Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2021)
“..., combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep machine learning...”

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8

Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

by Galmés, Miquel A., García-Junceda, Eduardo, Świderek, Katarzyna, Moliner, Vicent
Published in ACS Catalysis (2020)
“... different substrates has been studied by theoretical quantum mechanics/molecular mechanics methods...”

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9

Theoretical study of primary reaction of Pseudozyma antarctica lipase B as the starting point to understand its promiscuity

by Świderek, Katarzyna, Martí Forés, Sergio, Moliner, Vicent
Published in ACS Catalysis (2015)
“..., its native hydrolytic activity, has been studied using hybrid quantum mechanical/molecular mechanical...”

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