merck molecular force field mmff94s Search Results


merck molecular force field mmff94s  (Merck & Co)
86
Merck & Co merck molecular force field mmff94s
Merck Molecular Force Field Mmff94s, supplied by Merck & Co, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/field+force+merck+molecular/pm33132420__ma0c01557_si_001-97-12-11
Average 86 stars, based on 1 article reviews
merck molecular force field mmff94s - by Bioz Stars, 2026-10
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mmff94s force field  (Gaussian inc)
90
Gaussian inc mmff94s force field
Mmff94s Force Field, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/mmff94s+force+field/pmc08044883__datasheet1-181-12-19
Average 90 stars, based on 1 article reviews
mmff94s force field - by Bioz Stars, 2026-10
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mmff94s force field  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc mmff94s force field
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Mmff94s Force Field, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/mmff94s+force+field/pmc09047896-78-17-25
Average 90 stars, based on 1 article reviews
mmff94s force field - by Bioz Stars, 2026-10
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mmff94s force 21 field in moe  (Chemical Computing Group)
86
Chemical Computing Group mmff94s force 21 field in moe
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Mmff94s Force 21 Field In Moe, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/02+amber+eth+field+force+in+moev2022/pm31620240__ml9b00400_si_002-372-28-36
Average 86 stars, based on 1 article reviews
mmff94s force 21 field in moe - by Bioz Stars, 2026-10
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mmff94s force field  (CCG Inc)
90
CCG Inc mmff94s force field
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Mmff94s Force Field, supplied by CCG Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/molecular+operating+environment/pmc07188855-171-12-25
Average 90 stars, based on 1 article reviews
mmff94s force field - by Bioz Stars, 2026-10
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scientific software gasteiger–hückel method  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc scientific software gasteiger–hückel method
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Scientific Software Gasteiger–Hückel Method, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/scientific+software+gasteiger+h%C3%BCckel+method/pmc05094559-88-16-12
Average 90 stars, based on 1 article reviews
scientific software gasteiger–hückel method - by Bioz Stars, 2026-10
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mmff94s force field  (Wavefunction inc)
90
Wavefunction inc mmff94s force field
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Mmff94s Force Field, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/molecular+mechanics+mmff94s/10__3987_slash_com___08___11346-140-7-12
Average 90 stars, based on 1 article reviews
mmff94s force field - by Bioz Stars, 2026-10
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omega2.0  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc omega2.0
Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the <t>MMFF94S</t> force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.
Omega2.0, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/merck+molecular+force+field+mmff94s/omega2/pm18465849-67-32-17
Average 90 stars, based on 1 article reviews
omega2.0 - by Bioz Stars, 2026-10
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Image Search Results


Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the MMFF94S force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.

Journal: Frontiers in Molecular Biosciences

Article Title: Computational Site Saturation Mutagenesis of Canonical and Non-Canonical Amino Acids to Probe Protein-Peptide Interactions

doi: 10.3389/fmolb.2022.848689

Figure Lengend Snippet: Parameterization and application of thioether linker. (A) Representative molecule used for thioether parameterization. The angle scanned for dihedral parameterization is highlighted by larger spheres. (B) C-C-S-C torsional profiles by the MMFF94S force field (black) and Rosetta (blue) after dihedral constraints were optimized. (C) C-C-S-C angle distributions for 100,000 thioether-linked 8-mer (AAAAAAAC) macrocycles generated without additional dihedral constraints (top) and with dihedral constraints applied (bottom). The red dashed lines represent the theoretical maxima of the dihedral energy landscape, while the green lines represent the theoretical minima for the thioether bond. Note that each thioether bond has two C-C-S-C torsions.

Article Snippet: After generating all possible conformations with the prescribed sampling interval, the conformations are energy minimized with the MMFF94S force field using the SZYBKI module of OpenEye tools ( ).

Techniques: Generated