المؤلفون: Zhixiong Lin (1603774), Junjie Zou (2745763), Shuai Liu (145969), Chunwang Peng (1539322), Zhipeng Li (401088), Xiao Wan (729929), Dong Fang (168743), Jian Yin (64657), Gianpaolo Gobbo (1467925), Yongpan Chen (6314978), Jian Ma (170138), Shuhao Wen (2054896), Peiyu Zhang (1663909), Mingjun Yang (1358769)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, scalable FEP applications, drug discovery process, GPU, optimized simulation protocols, candidate compound nomination, Drug Discovery Free energy perturbation, identification, evaluation, binding affinity prediction, drug discovery programs, FEP applications, chemical, drug discovery stages, drug discovery projects, XFEP, Absolute Binding Free Energy Predic., goal-directed molecule generation

Relation: https://figshare.com/articles/journal_contribution/A_Cloud_Computing_Platform_for_Scalable_Relative_and_Absolute_Binding_Free_Energy_Predictions_New_Opportunities_and_Challenges_for_Drug_Discovery/14736110

الاتاحة: https://doi.org/10.1021/acs.jcim.0c01329.s003

المؤلفون: Zhixiong Lin (1603774), Junjie Zou (2745763), Shuai Liu (145969), Chunwang Peng (1539322), Zhipeng Li (401088), Xiao Wan (729929), Dong Fang (168743), Jian Yin (64657), Gianpaolo Gobbo (1467925), Yongpan Chen (6314978), Jian Ma (170138), Shuhao Wen (2054896), Peiyu Zhang (1663909), Mingjun Yang (1358769)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, scalable FEP applications, drug discovery process, GPU, optimized simulation protocols, candidate compound nomination, Drug Discovery Free energy perturbation, identification, evaluation, binding affinity prediction, drug discovery programs, FEP applications, chemical, drug discovery stages, drug discovery projects, XFEP, Absolute Binding Free Energy Predic., goal-directed molecule generation

Relation: https://figshare.com/articles/dataset/A_Cloud_Computing_Platform_for_Scalable_Relative_and_Absolute_Binding_Free_Energy_Predictions_New_Opportunities_and_Challenges_for_Drug_Discovery/14736104

الاتاحة: https://doi.org/10.1021/acs.jcim.0c01329.s001

المؤلفون: Zhixiong Lin (1603774), Junjie Zou (2745763), Shuai Liu (145969), Chunwang Peng (1539322), Zhipeng Li (401088), Xiao Wan (729929), Dong Fang (168743), Jian Yin (64657), Gianpaolo Gobbo (1467925), Yongpan Chen (6314978), Jian Ma (170138), Shuhao Wen (2054896), Peiyu Zhang (1663909), Mingjun Yang (1358769)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, scalable FEP applications, drug discovery process, GPU, optimized simulation protocols, candidate compound nomination, Drug Discovery Free energy perturbation, identification, evaluation, binding affinity prediction, drug discovery programs, FEP applications, chemical, drug discovery stages, drug discovery projects, XFEP, Absolute Binding Free Energy Predic., goal-directed molecule generation

Relation: https://figshare.com/articles/dataset/A_Cloud_Computing_Platform_for_Scalable_Relative_and_Absolute_Binding_Free_Energy_Predictions_New_Opportunities_and_Challenges_for_Drug_Discovery/14736107

الاتاحة: https://doi.org/10.1021/acs.jcim.0c01329.s002

المؤلفون: Junjie Zou (2745763), Zhipeng Li (401088), Shuai Liu (145969), Chunwang Peng (1539322), Dong Fang (168743), Xiao Wan (729929), Zhixiong Lin (1603774), Tai-Sung Lee (345944), Daniel P. Raleigh (635276), Mingjun Yang (1358769), Carlos Simmerling (1304823)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, RBFE calculations, Scaffold Hopping Transformations, drug discovery process, scaffold, method, contraction, Binding Free Energies, force field functions, bond interactions, binding affinity changes

Relation: https://figshare.com/articles/journal_contribution/Scaffold_Hopping_Transformations_Using_Auxiliary_Restraints_for_Calculating_Accurate_Relative_Binding_Free_Energies/14669427

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00214.s001

المؤلفون: Junjie Zou (2745763), Shifeng Xiao (2048368), Carlos Simmerling (1304823), Daniel P. Raleigh (635276)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Hematology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, IDP, protein, Native Backbone Structure Proteins, villin headpiece helical domain, energy landscape, backbone structure, non-native side chain interactions, denatured state ensemble, DSE, Non-Native Side-Chain Interactions ., Computational Studies Demonstrate, Protein Unfolded State Energetics, non-native salt bridge

Relation: https://figshare.com/articles/journal_contribution/Quantitative_Analysis_of_Protein_Unfolded_State_Energetics_Experimental_and_Computational_Studies_Demonstrate_That_Non-Native_Side-Chain_Interactions_Stabilize_Local_Native_Backbone_Structure/14333116

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c08922.s001

المؤلفون: Junjie Zou (2745763), Zhipeng Li (401088), Shuai Liu (145969), Chunwang Peng (1539322), Dong Fang (168743), Xiao Wan (729929), Zhixiong Lin (1603774), Tai-Sung Lee (345944), Daniel P. Raleigh (635276), Mingjun Yang (1358769), Carlos Simmerling (1304823)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, RBFE calculations, Scaffold Hopping Transformations, drug discovery process, scaffold, method, contraction, Binding Free Energies, force field functions, bond interactions, binding affinity changes

Relation: https://figshare.com/articles/dataset/Scaffold_Hopping_Transformations_Using_Auxiliary_Restraints_for_Calculating_Accurate_Relative_Binding_Free_Energies/14669430

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00214.s002