1,143 results on '"Amaro, Rommie E."'
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152. Probing key interactions between SARS-CoV-2 spike and heparan sulfate
153. Computational investigation of glycosaminoglycan cofactors in SARS-CoV-2 infection dynamics
154. A Consensus Statement on SARS-CoV-2 Aerosol Dynamics
155. Examining the Effect of Charged Lipids on Mitochondrial Outer Membrane Dynamics Using Atomistic Simulations
156. Reinforcement Learning with Real-time Docking of 3D Structures to Cover Chemical Space: Mining for Potent SARS-CoV-2 Main Protease Inhibitors
157. Harnessing molecular simulations to design stabilized SARS-CoV-2 S2 antigens
158. Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SME and molecular dynamics simulations
159. Cytosolic phospholipase A2 molecular dynamics and interactions with the endoplasmic reticulum membrane of raw macrophages
160. Advancements and challenges in multiscale milestoning methods for efficient and accurate prediction of biomolecular kinetics
161. Using generalized correlated motion analysis to understand how ligands influence communication pathways in SERCA
162. GlycoGrip: Cell Surface-Inspired Universal Sensor for Betacoronaviruses
163. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding
164. Advancing Women in Chemistry
165. Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor
166. A potential interaction between the SARS-CoV-2 spike protein and nicotinic acetylcholine receptors
167. Machine-Learning Techniques Applied to Antibacterial Drug Discovery
168. Distinct Glycan Topology for Avian and Human Sialopentasaccharide Receptor Analogues upon Binding Different Hemagglutinins: A Molecular Dynamics Perspective
169. Drug Discovery Gets a Boost from Data Science
170. A Comprehensive Exploration of Physical and Numerical Parameters in the Poisson–Boltzmann Equation for Applications to Receptor–Ligand Binding
171. Molecular Docking to Flexible Targets
172. SARS-CoV-2 escape from a highly neutralizing COVID-19 convalescent plasma
173. A glycan gate controls opening of the SARS-CoV-2 spike protein
174. Independent Markov decomposition: Toward modeling kinetics of biomolecular complexes
175. The flexibility of ACE2 in the context of SARS-CoV-2 infection.
176. Derlin rhomboid pseudoproteases employ substrate engagement and lipid distortion to enable the retrotranslocation of ERAD membrane substrates.
177. A glycan gate controls opening of the SARS-CoV-2 spike protein.
178. Gaussian-Accelerated Molecular Dynamics with the Weighted Ensemble Method: A Hybrid Method Improves Thermodynamic and Kinetic Sampling.
179. In Silico Insights on the Allosteric Modulation of the mu-Opioid Receptor and G Protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121
180. Multiscale Simulations Examining Glycan Shield Effects on Drug Binding to Influenza Neuraminidase
181. A multiscale coarse-grained model of the SARS-CoV-2 virion.
182. An integrated view of p53 dynamics, function, and reactivation.
183. Incorporation of sensing modalities into de novo designed fluorescence-activating proteins.
184. Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors.
185. Independent Markov decomposition: Toward modeling kinetics of biomolecular complexes.
186. SARS-CoV-2 escape from a highly neutralizing COVID-19 convalescent plasma.
187. Modeling the pharmacodynamics of passive membrane permeability
188. Computer-Aided Discovery of Trypanosoma brucei RNA-Editing Terminal Uridylyl Transferase 2 Inhibitors
189. An Open-Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries
190. Targeted protein S-nitrosylation of ACE2 inhibits SARS-CoV-2 infection
191. DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling
192. Derlin rhomboid pseudoproteases employ substrate engagement and lipid distortion function for retrotranslocation of ER multi-spanning membrane substrates
193. Cation-Driven Lipopolysaccharide Morphological Changes Impact Heterogeneous Reactions of Nitric Acid with Sea Spray Aerosol Particles
194. Gaussian Accelerated Molecular Dynamics in OpenMM.
195. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence.
196. SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine.
197. AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
198. Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors
199. Structural Characterization of a Minimal Antibody against Human APOBEC3B
200. Structure and dynamics of SARS-CoV-2 proofreading exoribonuclease ExoN
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