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Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes
Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes
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Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes

Xie, Hengyi ; Weinstein, Harel

Frontiers in molecular biosciences, 2023-05, Vol.10, p.1197154-1197154 [Periódico revisado por pares]

Switzerland: Frontiers Media S.A

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2
In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs
In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs
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In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs

Ngidi, Nolwazi Thobeka Portia ; Machaba, Kgothatso Eugene ; Mhlongo, Ndumiso Nhlakanipho

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.668 [Periódico revisado por pares]

Switzerland: MDPI AG

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3
Analysis of the effect of metal ions on the ability of Xylanase to hydrolyze wheat bran by molecular dynamics simulations
Analysis of the effect of metal ions on the ability of Xylanase to hydrolyze wheat bran by molecular dynamics simulations
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Analysis of the effect of metal ions on the ability of Xylanase to hydrolyze wheat bran by molecular dynamics simulations

Hou, Mingrui ; Liang, Chuanqi ; Fei, Yanan ; Yang, Dan ; Zhang, Ningjing ; Lu, Yujie ; Wang, Lei ; Xing, Zhiqiang ; Zhao, Zongpei

Frontiers in bioengineering and biotechnology, 2023-02, Vol.11, p.1142873-1142873 [Periódico revisado por pares]

Switzerland: Frontiers Media S.A

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4
Structural insights into the binding of zoledronic acid with RANKL via computational simulations
Structural insights into the binding of zoledronic acid with RANKL via computational simulations
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Structural insights into the binding of zoledronic acid with RANKL via computational simulations

Wang, Ruijie ; Zhang, Wenjie ; Ma, Hailong ; Zou, Duohong ; Zhang, Zhiyuan ; Wang, Shaoyi

Frontiers in molecular biosciences, 2022-09, Vol.9, p.992473-992473 [Periódico revisado por pares]

Frontiers Media S.A

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5
CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
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CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses

Yekeen, Abeeb Abiodun ; Durojaye, Olanrewaju Ayodeji ; Idris, Mukhtar Oluwaseun ; Muritala, Hamdalat Folake ; Arise, Rotimi Olusanya

Computational and structural biotechnology journal, 2023-01, Vol.21, p.4849-4858 [Periódico revisado por pares]

Elsevier B.V

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6
Structural elucidation of transmembrane domain zero (TMD0) of EcdL: A multidrug resistance-associated protein (MRP) family of ATP-binding cassette transporter protein revealed by atomistic simulation
Structural elucidation of transmembrane domain zero (TMD0) of EcdL: A multidrug resistance-associated protein (MRP) family of ATP-binding cassette transporter protein revealed by atomistic simulation
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Structural elucidation of transmembrane domain zero (TMD0) of EcdL: A multidrug resistance-associated protein (MRP) family of ATP-binding cassette transporter protein revealed by atomistic simulation

Bera, Krishnendu ; Rani, Priyanka ; Kishor, Gaurav ; Agarwal, Shikha ; Kumar, Antresh ; Singh, Durg Vijay

Journal of biomolecular structure & dynamics, 2018-08, Vol.36 (11), p.2938-2950 [Periódico revisado por pares]

England: Taylor & Francis

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7
Healthcare Access and Quality Index based on mortality from causes amenable to personal health care in 195 countries and territories, 1990–2015: a novel analysis from the Global Burden of Disease Study 2015
Healthcare Access and Quality Index based on mortality from causes amenable to personal health care in 195 countries and territories, 1990–2015: a novel analysis from the Global Burden of Disease Study 2015
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Healthcare Access and Quality Index based on mortality from causes amenable to personal health care in 195 countries and territories, 1990–2015: a novel analysis from the Global Burden of Disease Study 2015

Abbas, Kaja M ; Abdulle, Abdishakur M ; Adane, Kelemework ; Kiadaliri, Aliasghar Ahmad ; Ahmed, Muktar Beshir ; Ali, Raghib ; Allen, Christine ; Al-Raddadi, Rajaa ; Amini, Erfan ; Amoako, Yaw Ampem ; Anderson, Benjamin O ; Atre, Sachin R ; Banerjee, Amitava ; Bayou, Yibeltal Tebekaw ; Beyene, Tariku Jibat ; Biadgilign, Sibhatu ; Bikbov, Boris ; Birungi, Charles ; Biryukov, Stan ; Brauer, Michael ; Campos-Nonato, Ismael Ricardo ; Chew, Adrienne ; Christensen, Hanne ; Deribe, Kebede ; Ellingsen, Christian Lycke ; Ermakov, Sergey Petrovich ; Feigl, Andrea B ; Fereshtehnejad, Seyed-Mohammad ; Fernandes, Jefferson G ; Fitzmaurice, Christina ; Frostad, Joseph ; Geleijnse, Johanna M ; Goldberg, Ellen M ; Gopalani, Sameer Vali ; Greaves, Felix ; Havmoeller, Rasmus ; Htet, Aung Soe ; Iburg, Kim Moesgaard ; James, Spencer Lewis ; Jayaraman, Sudha P ; Juel, Knud ; Kamal, Ritul ; Kassebaum, Nicholas J ; Kastor, Anshul ; Kengne, Andre Pascal ; Kim, Yun Jin ; Kissoon, Niranjan ; Kopec, Jacek A ; Krohn, Kristopher J ; Langan, Sinead M ; Larson, Heidi J ; Liu, Yang ; Logroscino, Giancarlo ; Maulik, Pallab K ; McAlinden, Colm ; Meles, Kidanu Gebremariam ; Mirrakhimov, Erkin M ; Mock, Charles N ; Monasta, Lorenzo ; Neupane, Sudan Prasad ; Ngunjiri, Josephine Wanjiku ; Nolte, Sandra ; Opio, John Nelson ; PA, Mahesh ; Paul, Vinod K ; Pearce, Neil ; Perez-Padilla, Rogelio ; Qorbani, Mostafa ; Ram, Usha ; Reitsma, Marissa ; Renzaho, Andre M N N ; Roba, Hirbo Shore ; Roth, Gregory A ; Safiri, Saeid ; Salomon, Joshua A ; Satpathy, Maheswar ; Seid, Abdulbasit Musa ; Seifu, Canaan Negash ; Sharma, Rajesh ; Shen, Jiabin ; Shoman, Haitham ; Sigfusdottir, Inga Dora ; Silveira, Dayane Gabriele Alves ; Steel, Nicholas ; Steiner, Caitlyn ; Stranges, Saverio ; Suliankatchi, Rizwan Abdulkader ; Talongwa, Roberto Tchio ; Tekelab, Tesfalidet ; Uchendu, Uche S ; Uthman, Olalekan A ; Wang, Yuan-Pang ; Weiderpass, Elisabete ; Weintraub, Robert G ; Werdecker, Andrea ; Won, Sungho ; Yaghoubi, Mohsen ; Yaseri, Mehdi ; Yoon, Seok-Jun ; Zuhlke, Liesl Joanna

The Lancet (British edition), 2017, Vol.390 (10091), p.231-266 [Periódico revisado por pares]

England: Elsevier Ltd

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8
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
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Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

Karwasra, Ritu ; Ahmad, Shaban ; Bano, Nagmi ; Qazi, Sahar ; Raza, Khalid ; Singh, Surender ; Varma, Saurabh

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.6034 [Periódico revisado por pares]

Basel: MDPI AG

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9
Integrated Computational Approaches and Tools for Allosteric Drug Discovery
Integrated Computational Approaches and Tools for Allosteric Drug Discovery
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Integrated Computational Approaches and Tools for Allosteric Drug Discovery

Sheik Amamuddy, Olivier ; Veldman, Wayde ; Manyumwa, Colleen ; Khairallah, Afrah ; Agajanian, Steve ; Oluyemi, Odeyemi ; Verkhivker, Gennady M. ; Tastan Bishop, Özlem

International journal of molecular sciences, 2020-02, Vol.21 (3), p.847 [Periódico revisado por pares]

Basel: MDPI AG

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10
A new constructed macromolecule-pore structure of anthracite and its related gas adsorption: A molecular simulation study
A new constructed macromolecule-pore structure of anthracite and its related gas adsorption: A molecular simulation study
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A new constructed macromolecule-pore structure of anthracite and its related gas adsorption: A molecular simulation study

Yin, Tingting ; Liu, Dameng ; Cai, Yidong ; Liu, Zhihua ; Gutierrez, Marte

International journal of coal geology, 2020-03, Vol.220, p.103415, Article 103415 [Periódico revisado por pares]

Elsevier B.V

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