Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Divya B. Korlepara"'
Autor:
Divya B. Korlepara, Vasavi C. S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U. Deva Priyakumar
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-9 (2024)
Abstract Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic feature
Externí odkaz:
https://doaj.org/article/5b18ec8f9dee48fface94244fcebe6b1
Autor:
Divya B. Korlepara, C. S. Vasavi, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U. Deva Priyakumar
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-2 (2024)
Externí odkaz:
https://doaj.org/article/20a9ef12d5f44db6ac1cf80c7db7fb34
Autor:
Divya B. Korlepara, C. S. Vasavi, Shruti Jeurkar, Pradeep Kumar Pal, Subhajit Roy, Sarvesh Mehta, Shubham Sharma, Vishal Kumar, Charuvaka Muvva, Bhuvanesh Sridharan, Akshit Garg, Rohit Modee, Agastya P. Bhati, Divya Nayar, U. Deva Priyakumar
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-10 (2022)
Measurement(s) Binding Affinity Technology Type(s) Molecular dynamics simulation/MM-PBSA Factor Type(s) 3D-protein structures Sample Characteristic - Organism NA Sample Characteristic - Environment NA Sample Characteristic - Location NA
Externí odkaz:
https://doaj.org/article/2571299be47646348263936acf8c4231
Autor:
Ananya Mishra, Divya B. Korlepara, Mohit Kumar, Ankit Jain, Narendra Jonnalagadda, Karteek K. Bejagam, Sundaram Balasubramanian, Subi J. George
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Modulating the structural and transient characteristics of synthetic nanostructures can be achieved by temporal control of supramolecular assemblies. Here the authors show a biomimetic, ATP-selective and fuel-driven controlled supramolecular polymeri
Externí odkaz:
https://doaj.org/article/9f687c6667274a0b85295ed59fee9d55
Publikováno v:
Physical Chemistry Chemical Physics. 23:3152-3159
The relationship between molecular structure and ferroelectric behaviour of thin films is explored in an all-organic supramolecular polymer material based on benzenecarboxamides, using atomistic molecular dynamics simulations. While increasing the nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82340dcb988cab001c18c88af2b33ff8
https://doi.org/10.1039/d0cp05239f
https://doi.org/10.1039/d0cp05239f
Publikováno v:
Chemical communications (Cambridge, England). 56(10)
A bio-inspired, ATP-driven nucleation growth assembly is demonstrated using an amphiphilic naphthalene diimide (NDI) derivative appended with guanidinium receptors to promote specific salt-bridge type interaction with nucleotide phosphates. Detailed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2831b88e8d879077e45842abbab5428c
https://pubmed.ncbi.nlm.nih.gov/31917382
https://pubmed.ncbi.nlm.nih.gov/31917382
Autor:
Divya B. Korlepara, Ananya Mishra, Karteek K. Bejagam, Ankit Jain, Subi J. George, Sundaram Balasubramanian, Narendra Jonnalagadda, Mohit Kumar
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Nature Communications
Nature Communications
Temporal control of supramolecular assemblies to modulate the structural and transient characteristics of synthetic nanostructures is an active field of research within supramolecular chemistry. Molecular designs to attain temporal control have often
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06eba5aef63a8b75cc52fd8923a7f733
http://link.springer.com/article/10.1038/s41467-018-03542-z
http://link.springer.com/article/10.1038/s41467-018-03542-z
Publikováno v:
The Journal of Physical Chemistry B. 121:11492-11503
The role of molecular dipole orientations and intermolecular interactions in a derivative of pyrene on its supramolecular self-assembly in solution has been investigated using quantum chemical and force field based computational approaches. Five poss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::051bed33c7501a6d8a7e2797d07e6670
https://doi.org/10.1021/acs.jpcb.7b10171
https://doi.org/10.1021/acs.jpcb.7b10171
Publikováno v:
Chemical communications (Cambridge, England). 55(26)
The mechanism by which monomers in solution, beyond a certain concentration or below a certain temperature, self-assemble to form one dimensional supramolecular polymers determines much of the bulk properties of the polymer. The two distinct pathways
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a78ac86abded7aff7ed8a55ba587d9e
https://pubmed.ncbi.nlm.nih.gov/30864578
https://pubmed.ncbi.nlm.nih.gov/30864578
Publikováno v:
RSC advances. 8(40)
Supramolecular polymers exemplify the need to employ several computational techniques to study processes and phenomena occuring at varied length and time scales. Electronic processes, conformational and configurational excitations of small aggregates
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ca7f52da7097a893ec5a3e2fecd949c
https://pubmed.ncbi.nlm.nih.gov/35539740
https://pubmed.ncbi.nlm.nih.gov/35539740