Molecular Simulation

Dataverse concerning Molecular simulation studies.

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501 to 510 of 587 Results

substrate5.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 3.5 KB - MD5: 3f26bc3055e43a0b8ba1219067794577 Cartesian coordinates of a single substrate molecule in .gro format. In the manuscript, this structure is referred to as substrate 4.
substrate5.itp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' application/vnd.shana.informed.formtemplate - 38.6 KB - MD5: df0129b9b2be39e066f3c122f1d3648e Topology file of a substrate molecule in .itp format. In the manuscript, this structure is referred to as substrate 4.
tmsg.itp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' application/vnd.shana.informed.formtemplate - 6.2 KB - MD5: 4eca8f88c1035565949344adddfbf241 Topology file of a geminal TMS surface molecule in .itp format.
tms.itp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' application/vnd.shana.informed.formtemplate - 5.6 KB - MD5: abe65c6adcef5b22f2544db9e282479d Topology file of a TMS surface molecule in .itp format.
topol_2.5nm_1cat.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.5 KB - MD5: 2ca7a45fe64b60e378de5de06997a506 Main topology file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .top format.
topol_2.5nm_2cat.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.5 KB - MD5: 3f7bcdd1ba802f159b6bfcbd4e6795e1 Main topology file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .top format.
topol_5nm.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.7 KB - MD5: fc125b330bae083d7cf1cc38221f81a6 Main topology file of the simulation box of the 5nm pore in .top format.
topol_6nm.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.7 KB - MD5: a8ed85ea8d44d1b0c2cf1972879f0d5b Main topology file of the simulation box of the 6nm pore in .top format.
video_2.5nm_1cat.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 338.4 MB - MD5: 685ebfbf0ac702a2a5ee38c5cc03b3da Visualization 2.5nm pore with 1 catalyst molecule of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.
video_2.5nm_2cat.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 453.3 MB - MD5: a488685862b05d0b60cfff96c4fdc8fc Visualization 2.5nm pore with 2 catalyst molecules of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.

substrate5.gro

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Unknown - 3.5 KB -

Cartesian coordinates of a single substrate molecule in .gro format. In the manuscript, this structure is referred to as substrate 4.

substrate5.itp

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

application/vnd.shana.informed.formtemplate - 38.6 KB -

Topology file of a substrate molecule in .itp format. In the manuscript, this structure is referred to as substrate 4.

tmsg.itp

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

application/vnd.shana.informed.formtemplate - 6.2 KB -

Topology file of a geminal TMS surface molecule in .itp format.