| Title : Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements - Hooten_2025_J.Chem.Phys_162_ |
| Author(s) : Hooten M , Murthy NS , Pal N , Khare SD , Gormley AJ , Dutt M |
| Ref : J Chem Phys , 162 : , 2025 |
| Abstract : |
| PubMedSearch : Hooten_2025_J.Chem.Phys_162_ |
| PubMedID: 40177969 |
| Title : Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements - Hooten_2025_J.Chem.Phys_162_ |
| Author(s) : Hooten M , Murthy NS , Pal N , Khare SD , Gormley AJ , Dutt M |
| Ref : J Chem Phys , 162 : , 2025 |
| Abstract : |
| PubMedSearch : Hooten_2025_J.Chem.Phys_162_ |
| PubMedID: 40177969 |
| Title : Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements - Hooten_2025_J.Chem.Phys_162_ |
| Author(s) : Hooten M , Murthy NS , Pal N , Khare SD , Gormley AJ , Dutt M |
| Ref : J Chem Phys , 162 : , 2025 |
| Abstract : |
| PubMedSearch : Hooten_2025_J.Chem.Phys_162_ |
| PubMedID: 40177969 |
| Title : A computational method for the design of nested proteins by loop-directed domain insertion - Blacklock_2018_Proteins_86_354 |
| Author(s) : Blacklock KM , Yang L , Mulligan VK , Khare SD |
| Ref : Proteins , 86 :354 , 2018 |
| Abstract : |
| PubMedSearch : Blacklock_2018_Proteins_86_354 |
| PubMedID: 29250820 |
| Title : A computational method for the design of nested proteins by loop-directed domain insertion - Blacklock_2018_Proteins_86_354 |
| Author(s) : Blacklock KM , Yang L , Mulligan VK , Khare SD |
| Ref : Proteins , 86 :354 , 2018 |
| Abstract : |
| PubMedSearch : Blacklock_2018_Proteins_86_354 |
| PubMedID: 29250820 |
| Title : A computational method for the design of nested proteins by loop-directed domain insertion - Blacklock_2018_Proteins_86_354 |
| Author(s) : Blacklock KM , Yang L , Mulligan VK , Khare SD |
| Ref : Proteins , 86 :354 , 2018 |
| Abstract : |
| PubMedSearch : Blacklock_2018_Proteins_86_354 |
| PubMedID: 29250820 |
| Title : Large-Scale Structure-Based Prediction and Identification of Novel Protease Substrates Using Computational Protein Design - Pethe_2017_J.Mol.Biol_429_220 |
| Author(s) : Pethe MA , Rubenstein AB , Khare SD |
| Ref : Journal of Molecular Biology , 429 :220 , 2017 |
| Abstract : |
| PubMedSearch : Pethe_2017_J.Mol.Biol_429_220 |
| PubMedID: 27932294 |
| Title : Large-Scale Structure-Based Prediction and Identification of Novel Protease Substrates Using Computational Protein Design - Pethe_2017_J.Mol.Biol_429_220 |
| Author(s) : Pethe MA , Rubenstein AB , Khare SD |
| Ref : Journal of Molecular Biology , 429 :220 , 2017 |
| Abstract : |
| PubMedSearch : Pethe_2017_J.Mol.Biol_429_220 |
| PubMedID: 27932294 |
| Title : Large-Scale Structure-Based Prediction and Identification of Novel Protease Substrates Using Computational Protein Design - Pethe_2017_J.Mol.Biol_429_220 |
| Author(s) : Pethe MA , Rubenstein AB , Khare SD |
| Ref : Journal of Molecular Biology , 429 :220 , 2017 |
| Abstract : |
| PubMedSearch : Pethe_2017_J.Mol.Biol_429_220 |
| PubMedID: 27932294 |
| Title : Engineering v-type nerve agents detoxifying enzymes using computationally focused libraries - Cherny_2013_ACS.Chem.Biol_8_2394 |
| Author(s) : Cherny I , Greisen P, Jr. , Ashani Y , Khare SD , Oberdorfer G , Leader H , Baker D , Tawfik DS |
| Ref : ACS Chemical Biology , 8 :2394 , 2013 |
| Abstract : |
| PubMedSearch : Cherny_2013_ACS.Chem.Biol_8_2394 |
| PubMedID: 24041203 |
| Title : Engineering v-type nerve agents detoxifying enzymes using computationally focused libraries - Cherny_2013_ACS.Chem.Biol_8_2394 |
| Author(s) : Cherny I , Greisen P, Jr. , Ashani Y , Khare SD , Oberdorfer G , Leader H , Baker D , Tawfik DS |
| Ref : ACS Chemical Biology , 8 :2394 , 2013 |
| Abstract : |
| PubMedSearch : Cherny_2013_ACS.Chem.Biol_8_2394 |
| PubMedID: 24041203 |
| Title : Engineering v-type nerve agents detoxifying enzymes using computationally focused libraries - Cherny_2013_ACS.Chem.Biol_8_2394 |
| Author(s) : Cherny I , Greisen P, Jr. , Ashani Y , Khare SD , Oberdorfer G , Leader H , Baker D , Tawfik DS |
| Ref : ACS Chemical Biology , 8 :2394 , 2013 |
| Abstract : |
| PubMedSearch : Cherny_2013_ACS.Chem.Biol_8_2394 |
| PubMedID: 24041203 |
| Title : Computational design of catalytic dyads and oxyanion holes for ester hydrolysis - Richter_2012_J.Am.Chem.Soc_134_16197 |
| Author(s) : Richter F , Blomberg R , Khare SD , Kiss G , Kuzin AP , Smith AJ , Gallaher J , Pianowski Z , Helgeson RC , Grjasnow A , Xiao R , Seetharaman J , Su M , Vorobiev S , Lew S , Forouhar F , Kornhaber GJ , Hunt JF , Montelione GT , Tong L , Houk KN , Hilvert D , Baker D |
| Ref : Journal of the American Chemical Society , 134 :16197 , 2012 |
| Abstract : |
| PubMedSearch : Richter_2012_J.Am.Chem.Soc_134_16197 |
| PubMedID: 22871159 |
| Title : Computational redesign of a mononuclear zinc metalloenzyme for organophosphate hydrolysis - Khare_2012_Nat.Chem.Biol_8_294 |
| Author(s) : Khare SD , Kipnis Y , Greisen P, Jr. , Takeuchi R , Ashani Y , Goldsmith M , Song Y , Gallaher JL , Silman I , Leader H , Sussman JL , Stoddard BL , Tawfik DS , Baker D |
| Ref : Nat Chemical Biology , 8 :294 , 2012 |
| Abstract : |
| PubMedSearch : Khare_2012_Nat.Chem.Biol_8_294 |
| PubMedID: 22306579 |
| Title : Computational design of catalytic dyads and oxyanion holes for ester hydrolysis - Richter_2012_J.Am.Chem.Soc_134_16197 |
| Author(s) : Richter F , Blomberg R , Khare SD , Kiss G , Kuzin AP , Smith AJ , Gallaher J , Pianowski Z , Helgeson RC , Grjasnow A , Xiao R , Seetharaman J , Su M , Vorobiev S , Lew S , Forouhar F , Kornhaber GJ , Hunt JF , Montelione GT , Tong L , Houk KN , Hilvert D , Baker D |
| Ref : Journal of the American Chemical Society , 134 :16197 , 2012 |
| Abstract : |
| PubMedSearch : Richter_2012_J.Am.Chem.Soc_134_16197 |
| PubMedID: 22871159 |
| Title : Computational redesign of a mononuclear zinc metalloenzyme for organophosphate hydrolysis - Khare_2012_Nat.Chem.Biol_8_294 |
| Author(s) : Khare SD , Kipnis Y , Greisen P, Jr. , Takeuchi R , Ashani Y , Goldsmith M , Song Y , Gallaher JL , Silman I , Leader H , Sussman JL , Stoddard BL , Tawfik DS , Baker D |
| Ref : Nat Chemical Biology , 8 :294 , 2012 |
| Abstract : |
| PubMedSearch : Khare_2012_Nat.Chem.Biol_8_294 |
| PubMedID: 22306579 |
| Title : Computational redesign of a mononuclear zinc metalloenzyme for organophosphate hydrolysis - Khare_2012_Nat.Chem.Biol_8_294 |
| Author(s) : Khare SD , Kipnis Y , Greisen P, Jr. , Takeuchi R , Ashani Y , Goldsmith M , Song Y , Gallaher JL , Silman I , Leader H , Sussman JL , Stoddard BL , Tawfik DS , Baker D |
| Ref : Nat Chemical Biology , 8 :294 , 2012 |
| Abstract : |
| PubMedSearch : Khare_2012_Nat.Chem.Biol_8_294 |
| PubMedID: 22306579 |
| Title : Computational design of catalytic dyads and oxyanion holes for ester hydrolysis - Richter_2012_J.Am.Chem.Soc_134_16197 |
| Author(s) : Richter F , Blomberg R , Khare SD , Kiss G , Kuzin AP , Smith AJ , Gallaher J , Pianowski Z , Helgeson RC , Grjasnow A , Xiao R , Seetharaman J , Su M , Vorobiev S , Lew S , Forouhar F , Kornhaber GJ , Hunt JF , Montelione GT , Tong L , Houk KN , Hilvert D , Baker D |
| Ref : Journal of the American Chemical Society , 134 :16197 , 2012 |
| Abstract : |
| PubMedSearch : Richter_2012_J.Am.Chem.Soc_134_16197 |
| PubMedID: 22871159 |