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188 results for HIV+Protease+-+chemistry

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ArticlesPeer ReviewedFull Text
Accurate Prediction of Drug Activity by Computational Methods: Importance of Thermal Capacity
Author / Creator:Palese, Luigi Leonardo
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2025-06, Vol.30 (12), p.2563
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Enhanced sampling of protein conformational changes via true reaction coordinates from energy relaxation
Author / Creator:Li, Huiyu ; Ma, Ao
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2025-01, Vol.16 (1), p.786-12, Article 786
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Directed Evolution of a Protein Container
Author / Creator:Wörsdörfer, Bigna ; Woycechowsky, Kenneth J ; Hilvert, Donald
Publisher:Washington, DC: American Association for the Advancement of Science
Journal title:Science (American Association for the Advancement of Science), 2011-02, Vol.331 (6017), p.589-592
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Motifs for Molecular Recognition Exploiting Hydrophobic Enclosure in Protein-Ligand Binding
Author / Creator:Young, Tom ; Abel, Robert ; Kim, Byungchan ; Berne, Bruce J. ; Friesner, Richard A.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2007-01, Vol.104 (3), p.808-813
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Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations
Author / Creator:Baassi, Mouna ; Moussaoui, Mohamed ; Soufi, Hatim ; Rajkhowa, Sanchaita ; Sharma, Ashwani ; Sinha, Subrata ; Belaaouad, Said
Publisher:United States: Public Library of Science
Journal title:PloS one, 2023-04, Vol.18 (4), p.e0284539-e0284539
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LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment
Author / Creator:Albrijawi, M. Taleb ; Alhajj, Reda
Publisher:United States: Public Library of Science
Journal title:PloS one, 2024-06, Vol.19 (6), p.e0303597
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Triterpene esters from Uncaria rhynchophylla hooks as potent HIV-1 protease inhibitors and their molecular docking study
Author / Creator:Lee, JiSuk
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2024-12, Vol.14 (1), p.31576-14, Article 31576
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Ligand configurational entropy and protein binding
Author / Creator:Chang, Chia-en A ; Chen, Wei ; Gilson, Michael K
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2007-01, Vol.104 (5), p.1534-1539
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Identification of steroidal cardenolides from Calotropis procera as novel HIV-1 PR inhibitors: A molecular docking & molecular dynamics simulation study
Author / Creator:Swapna, Kandagatla ; Srujana, M. ; Mamidala, Estari
Publisher:India: Scientific Scholar
Journal title:Indian journal of medical research (New Delhi, India : 1994), 2024-07, Vol.160 (1), p.78-86, Article 78
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Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
Author / Creator:Chang, Max W. ; Ayeni, Christian ; Breuer, Sebastian ; Torbett, Bruce E.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2010-08, Vol.5 (8), p.e11955
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Kinetic characterization of the critical step in HIV-1 protease maturation
Author / Creator:Sadiq, S. Kashif ; Noé, Frank ; De Fabritiis, Gianni
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2012-12, Vol.109 (50), p.20449-20454
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Dimerization of HIV-1 protease occurs through two steps relating to the mechanism of protease dimerization inhibition by darunavir
Author / Creator:Hayashi, Hironori ; Takamune, Nobutoki ; Nirasawa, Takashi ; Aoki, Manabu ; Morishita, Yoshihiko ; Das, Debananda ; Koh, Yasuhiro ; Ghosh, Arun K. ; Misumi, Shogo ; Mitsuya, Hiroaki
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2014-08, Vol.111 (33), p.12234-12239
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ArticlesPeer ReviewedFull Text
Chemogenetic ON and OFF switches for RNA virus replication
Author / Creator:Heilmann, E. ; Kimpel, J. ; Hofer, B. ; Rössler, A. ; Blaas, I. ; Egerer, L. ; Nolden, T. ; Urbiola, C. ; Kräusslich, H. G. ; Wollmann, G. ; von Laer, D.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2021-03, Vol.12 (1), p.1362-11, Article 1362
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ArticlesPeer ReviewedFull Text
HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations
Author / Creator:Hornak, Viktor ; Okur, Asim ; Rizzo, Robert C. ; Simmerling, Carlos
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2006-01, Vol.103 (4), p.915-920
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Integrative Computational Approaches for Understanding Drug Resistance in HIV-1 Protease Subtype C
Author / Creator:Venkatachalam, Sankaran ; Muralidharan, Nisha ; Pandian, Ramesh ; Sayed, Yasien ; Gromiha, M Michael
Publisher:Switzerland: MDPI AG
Journal title:Viruses, 2025-06, Vol.17 (6), p.850
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Prediction of HIV drug resistance based on the 3D protein structure: Proposal of molecular field mapping
Author / Creator:Ota, Ryosaku ; So, Kanako ; Tsuda, Masahiro ; Higuchi, Yuriko ; Yamashita, Fumiyoshi
Publisher:United States: Public Library of Science
Journal title:PloS one, 2021-08, Vol.16 (8), p.e0255693
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Revealing Origin of Decrease in Potency of Darunavir and Amprenavir against HIV-2 relative to HIV-1 Protease by Molecular Dynamics Simulations
Author / Creator:Chen, Jianzhong ; Liang, Zhiqiang ; Wang, Wei ; Yi, Changhong ; Zhang, Shaolong ; Zhang, Qinggang
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2014-11, Vol.4 (1), p.6872-6872, Article 6872
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ArticlesPeer ReviewedFull Text
Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach
Author / Creator:Lotha, Tsenbeni N. ; Richa, Kikoleho ; Sorhie, Viphrezolie ; Ketiyala ; Nakro, Vevosa ; Imkongyanger ; Ritse, Vimha ; Rudithongru, Lemzila ; Namsa, Nima D. ; Jamir, Latonglila
Publisher:Cham: Springer International Publishing
Journal title:Molecular diversity, 2024-04, Vol.28 (2), p.749-763
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Multiple-Basin Energy Landscapes for Large-Amplitude Conformational Motions of Proteins: Structure-Based Molecular Dynamics Simulations
Author / Creator:Okazaki, Kei-ichi ; Koga, Nobuyasu ; Takada, Shoji ; Onuchic, Jose N. ; Wolynes, Peter G.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2006-08, Vol.103 (32), p.11844-11849
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Towards Ligand Docking Including Explicit Interface Water Molecules
Author / Creator:Lemmon, Gordon ; Meiler, Jens
Publisher:United States: Public Library of Science
Journal title:PloS one, 2013-06, Vol.8 (6), p.e67536-e67536
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Showing 1 to 20 of 188 results

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Accurate Prediction of Drug Activity by Computational Methods: Importance of Thermal Capacity

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Enhanced sampling of protein conformational changes via true reaction coordinates from energy relaxation

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Directed Evolution of a Protein Container

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Motifs for Molecular Recognition Exploiting Hydrophobic Enclosure in Protein-Ligand Binding

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Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

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LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

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Triterpene esters from Uncaria rhynchophylla hooks as potent HIV-1 protease inhibitors and their molecular docking study

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Ligand configurational entropy and protein binding

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Identification of steroidal cardenolides from Calotropis procera as novel HIV-1 PR inhibitors: A molecular docking & molecular dynamics simulation study

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Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina

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Kinetic characterization of the critical step in HIV-1 protease maturation

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Dimerization of HIV-1 protease occurs through two steps relating to the mechanism of protease dimerization inhibition by darunavir

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Chemogenetic ON and OFF switches for RNA virus replication

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HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations

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Integrative Computational Approaches for Understanding Drug Resistance in HIV-1 Protease Subtype C

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Prediction of HIV drug resistance based on the 3D protein structure: Proposal of molecular field mapping

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Revealing Origin of Decrease in Potency of Darunavir and Amprenavir against HIV-2 relative to HIV-1 Protease by Molecular Dynamics Simulations

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Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach

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Multiple-Basin Energy Landscapes for Large-Amplitude Conformational Motions of Proteins: Structure-Based Molecular Dynamics Simulations

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Towards Ligand Docking Including Explicit Interface Water Molecules

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