chart 5.0 program Search Results


am1-bcc elf10 charges  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc am1-bcc elf10 charges
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Am1 Bcc Elf10 Charges, 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/result/am1-bcc elf10 charges/product/OpenEye Scientific Software Inc
Average 90 stars, based on 1 article reviews
am1-bcc elf10 charges - by Bioz Stars, 2026-04
90/100 stars
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prism 8.0 software  (GraphPad Software Inc)
90
GraphPad Software Inc prism 8.0 software
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Prism 8.0 Software, supplied by GraphPad 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/result/prism 8.0 software/product/GraphPad Software Inc
Average 90 stars, based on 1 article reviews
prism 8.0 software - by Bioz Stars, 2026-04
90/100 stars
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ontologizer 2.1 program  (Charite Research Organisation)
90
Charite Research Organisation ontologizer 2.1 program
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Ontologizer 2.1 Program, supplied by Charite Research Organisation, 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/result/ontologizer 2.1 program/product/Charite Research Organisation
Average 90 stars, based on 1 article reviews
ontologizer 2.1 program - by Bioz Stars, 2026-04
90/100 stars
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lab chart pro software  (ADInstruments)
90
ADInstruments lab chart pro software
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Lab Chart Pro Software, supplied by ADInstruments, 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/result/lab chart pro software/product/ADInstruments
Average 90 stars, based on 1 article reviews
lab chart pro software - by Bioz Stars, 2026-04
90/100 stars
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chart 5.5 software  (ADInstruments)
90
ADInstruments chart 5.5 software
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Chart 5.5 Software, supplied by ADInstruments, 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/result/chart 5.5 software/product/ADInstruments
Average 90 stars, based on 1 article reviews
chart 5.5 software - by Bioz Stars, 2026-04
90/100 stars
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stereochemical perception errors  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc stereochemical perception errors
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Stereochemical Perception Errors, 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/result/stereochemical perception errors/product/OpenEye Scientific Software Inc
Average 90 stars, based on 1 article reviews
stereochemical perception errors - by Bioz Stars, 2026-04
90/100 stars
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powerlab 4/25t  (ADInstruments)
90
ADInstruments powerlab 4/25t
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Powerlab 4/25t, supplied by ADInstruments, 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/result/powerlab 4/25t/product/ADInstruments
Average 90 stars, based on 1 article reviews
powerlab 4/25t - by Bioz Stars, 2026-04
90/100 stars
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lcms solution software (version 3.50.346  (Shimadzu Corporation)
90
Shimadzu Corporation lcms solution software (version 3.50.346
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Lcms Solution Software (Version 3.50.346, supplied by Shimadzu Corporation, 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/result/lcms solution software (version 3.50.346/product/Shimadzu Corporation
Average 90 stars, based on 1 article reviews
lcms solution software (version 3.50.346 - by Bioz Stars, 2026-04
90/100 stars
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change-point analyser 2.0 shareware program  (Taylor Enterprises Inc)
90
Taylor Enterprises Inc change-point analyser 2.0 shareware program
Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber <t>AM1‐BCC,</t> OpenEye AM1‐BCC, OpenEye AM1‐BCC <t>ELF10,</t> and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.
Change Point Analyser 2.0 Shareware Program, supplied by Taylor Enterprises 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/result/change-point analyser 2.0 shareware program/product/Taylor Enterprises Inc
Average 90 stars, based on 1 article reviews
change-point analyser 2.0 shareware program - by Bioz Stars, 2026-04
90/100 stars
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Image Search Results


Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber AM1‐BCC, OpenEye AM1‐BCC, OpenEye AM1‐BCC ELF10, and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.

Journal: Journal of Computational Chemistry

Article Title: Evaluating the Functional Importance of Conformer‐Dependent Atomic Partial Charge Assignment

doi: 10.1002/jcc.70112

Figure Lengend Snippet: Differences between partial charge generation methods. Different charge assignment protocols/implementations result in different levels of conformer dependence for assigned partial charges, depending on the input conformer(s) used for partial charge generation. We generated 50 partial charge sets of each molecule using 4 different partial charge methods: Antechamber AM1‐BCC, OpenEye AM1‐BCC, OpenEye AM1‐BCC ELF10, and OpenFF NAGL. (a) Using maximal partial charge difference as our metric, Antechamber AM1‐BCC charges on average showed less variation than the OpenEye equivalent AM1‐BCC charges, and OpenEye AM1‐BCC ELF10 charges showed slightly less variation on average. As expected, OpenFF NAGL showed no conformer dependence. (b) Using our second metric, maximal Δ q _ b o n d difference, OpenFF NAGL again showed no conformer dependence. Again, on average, OpenEye AM1‐BCC ELF10 charges showed less variation on average as compared to Antechamber and OpenEye AM1‐BCC charges.

Article Snippet: Conformers were generated starting from 50 different random seeds to generate 50 sets of 500 random conformers, the minimum required for OpenEye AM1‐BCC ELF10 charges [ ].

Techniques: Generated

In 2 out of 3 pictured molecules, l i g _ 215 and l i g _ 25 , we see smaller ranges of Δ q _ b o n d differences when charging with OpenEye AM1‐BCC ELF10 as opposed to AmberTools AM1‐BCC. In these molecules, we see a smaller range of Δ G using the less variable charging method, OpenEye AM1‐BCC ELF10. In l i g _ E 27 , OpenEye AM1‐BCC ELF10 and AmberTools AM1‐BCC have a similar maximal range of Δ q _ b o n d difference, but OpenEye AM1‐BCC ELF10 charging results in fewer bonds with variability above 0.02 e.

Journal: Journal of Computational Chemistry

Article Title: Evaluating the Functional Importance of Conformer‐Dependent Atomic Partial Charge Assignment

doi: 10.1002/jcc.70112

Figure Lengend Snippet: In 2 out of 3 pictured molecules, l i g _ 215 and l i g _ 25 , we see smaller ranges of Δ q _ b o n d differences when charging with OpenEye AM1‐BCC ELF10 as opposed to AmberTools AM1‐BCC. In these molecules, we see a smaller range of Δ G using the less variable charging method, OpenEye AM1‐BCC ELF10. In l i g _ E 27 , OpenEye AM1‐BCC ELF10 and AmberTools AM1‐BCC have a similar maximal range of Δ q _ b o n d difference, but OpenEye AM1‐BCC ELF10 charging results in fewer bonds with variability above 0.02 e.

Article Snippet: Conformers were generated starting from 50 different random seeds to generate 50 sets of 500 random conformers, the minimum required for OpenEye AM1‐BCC ELF10 charges [ ].

Techniques:

Comparison of calculated AHFE Δ G values using OpenFF NAGL and OpenEye AM1‐BCC ELF10. NAGL and AM1‐BCC ELF10 charges produce similar average Δ G values across repeats; 5 out of 6 molecules are under 1.5 kcal/mol different. Using consistent partial charges, such as through a conformer‐independent method like NAGL, results in less variability across repeats as compared to AM1‐BCC charges alone. However, the variability with NAGL is similar to that observed with the less conformer‐dependent OpenEye AM1‐BCC charges. Since NAGL doesn't have variable charges at all, this indicates a background level of statistical error that is present in all calculations.

Journal: Journal of Computational Chemistry

Article Title: Evaluating the Functional Importance of Conformer‐Dependent Atomic Partial Charge Assignment

doi: 10.1002/jcc.70112

Figure Lengend Snippet: Comparison of calculated AHFE Δ G values using OpenFF NAGL and OpenEye AM1‐BCC ELF10. NAGL and AM1‐BCC ELF10 charges produce similar average Δ G values across repeats; 5 out of 6 molecules are under 1.5 kcal/mol different. Using consistent partial charges, such as through a conformer‐independent method like NAGL, results in less variability across repeats as compared to AM1‐BCC charges alone. However, the variability with NAGL is similar to that observed with the less conformer‐dependent OpenEye AM1‐BCC charges. Since NAGL doesn't have variable charges at all, this indicates a background level of statistical error that is present in all calculations.

Article Snippet: Conformers were generated starting from 50 different random seeds to generate 50 sets of 500 random conformers, the minimum required for OpenEye AM1‐BCC ELF10 charges [ ].

Techniques: Comparison